3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane

C140H174F4N22O12 — CID 158290834

IUPAC3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane
SMILESC.C.C.C.C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/2C34H38FN5O3.2C33H37FN6O3.6CH4/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23(20-24-13-15-26(16-14-24)40-30-12-5-9-27(35)32(30)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2;1-43-18-6-17-39-29-11-3-2-9-27(29)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-31-26(34)8-4-10-28(31)37-33(40)42;1-43-18-6-17-39-28-10-3-2-9-27(28)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-29-11-4-8-26(34)31(29)37-33(40)42;;;;;;/h2*3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42);2*2-4,8-15,23-24H,5-7,16-21,35H2,1H3,(H,37,42);6*1H4/t2*23-,25-;2*23-,24-;;;;;;/m1111....../s1
InChIKeyGLIIGMMUWHMZNE-HJHMHBHVSA-N
MW2433.07 g/mol
LogP24.48
Rot. Bonds40

About 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane

3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane (PubChem CID 158290834) has the molecular formula C140H174F4N22O12 and a molecular weight of 2433.07 g/mol. Its IUPAC name is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane.

Molecular Properties

Compound Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane
PubChem CID158290834
Molecular FormulaC140H174F4N22O12
Molecular Weight2433.07 g/mol
Exact Mass2431.36
IUPAC Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane
SMILESC.C.C.C.C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/2C34H38FN5O3.2C33H37FN6O3.6CH4/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23(20-24-13-15-26(16-14-24)40-30-12-5-9-27(35)32(30)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2;1-43-18-6-17-39-29-11-3-2-9-27(29)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-31-26(34)8-4-10-28(31)37-33(40)42;1-43-18-6-17-39-28-10-3-2-9-27(28)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-29-11-4-8-26(34)31(29)37-33(40)42;;;;;;/h2*3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42);2*2-4,8-15,23-24H,5-7,16-21,35H2,1H3,(H,37,42);6*1H4/t2*23-,25-;2*23-,24-;;;;;;/m1111....../s1
InChIKeyGLIIGMMUWHMZNE-HJHMHBHVSA-N
XLogP24.48
TPSA392.64 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002433.07
LogP ≤ 524.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane?
The IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane (CID 158290834) is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane.
What is the SMILES notation for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane?
The canonical SMILES for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane is C.C.C.C.C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(F)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane?
The InChIKey is GLIIGMMUWHMZNE-HJHMHBHVSA-N. The full InChI is InChI=1S/2C34H38FN5O3.2C33H37FN6O3.6CH4/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23(20-24-13-15-26(16-14-24)40-30-12-5-9-27(35)32(30)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2;1-43-18-6-17-39-29-11-3-2-9-27(29)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-31-26(34)8-4-10-28(31)37-33(40)42;1-43-18-6-17-39-28-10-3-2-9-27(28)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-29-11-4-8-26(34)31(29)37-33(40)42;;;;;;/h2*3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42);2*2-4,8-15,23-24H,5-7,16-21,35H2,1H3,(H,37,42);6*1H4/t2*23-,25-;2*23-,24-;;;;;;/m1111....../s1.
What are the key properties of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane?
3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane has a molecular weight of 2433.07 g/mol, XLogP of 24.48, 40 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-fluoro-1H-benzimidazol-2-one;4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one;methane is sourced from PubChem (CID 158290834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).