ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid

C70H80F2N6O8 — CID 158554411

IUPACethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@@H](C)CC(=O)N3CCC[C@@H](c4nc5ccccc5n4CCCOC)C3)cc2)cc1F.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H42FN3O4.C34H38FN3O4/c1-4-44-36(42)30-17-16-28(23-31(30)37)27-14-12-26(13-15-27)21-25(2)22-34(41)39-18-7-9-29(24-39)35-38-32-10-5-6-11-33(32)40(35)19-8-20-43-3;1-23(19-24-10-12-25(13-11-24)26-14-15-28(34(40)41)29(35)21-26)20-32(39)37-16-5-7-27(22-37)33-36-30-8-3-4-9-31(30)38(33)17-6-18-42-2/h5-6,10-17,23,25,29H,4,7-9,18-22,24H2,1-3H3;3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3,(H,40,41)/t25-,29-;23-,27-/m11/s1
InChIKeyHQCMGDJDDLGRPP-ONZDMBNLSA-N
MW1171.44 g/mol
LogP13.58
Rot. Bonds23

About ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid

ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid (PubChem CID 158554411) has the molecular formula C70H80F2N6O8 and a molecular weight of 1171.44 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid
PubChem CID158554411
Molecular FormulaC70H80F2N6O8
Molecular Weight1171.44 g/mol
Exact Mass1170.60
IUPAC Nameethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@@H](C)CC(=O)N3CCC[C@@H](c4nc5ccccc5n4CCCOC)C3)cc2)cc1F.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H42FN3O4.C34H38FN3O4/c1-4-44-36(42)30-17-16-28(23-31(30)37)27-14-12-26(13-15-27)21-25(2)22-34(41)39-18-7-9-29(24-39)35-38-32-10-5-6-11-33(32)40(35)19-8-20-43-3;1-23(19-24-10-12-25(13-11-24)26-14-15-28(34(40)41)29(35)21-26)20-32(39)37-16-5-7-27(22-37)33-36-30-8-3-4-9-31(30)38(33)17-6-18-42-2/h5-6,10-17,23,25,29H,4,7-9,18-22,24H2,1-3H3;3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3,(H,40,41)/t25-,29-;23-,27-/m11/s1
InChIKeyHQCMGDJDDLGRPP-ONZDMBNLSA-N
XLogP13.58
TPSA158.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.44
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid with MolForge

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Related Compounds

[(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66786662
(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791866
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide
CID 66791636
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]benzonitrile
CID 66786711
3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one
CID 66791646
methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
CID 66785969
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
CID 66785546
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid?
The IUPAC name of ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid (CID 158554411) is ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid.
What is the SMILES notation for ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid?
The canonical SMILES for ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid is CCOC(=O)c1ccc(-c2ccc(C[C@@H](C)CC(=O)N3CCC[C@@H](c4nc5ccccc5n4CCCOC)C3)cc2)cc1F.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)C2)nc2ccccc21.
What is the InChIKey of ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid?
The InChIKey is HQCMGDJDDLGRPP-ONZDMBNLSA-N. The full InChI is InChI=1S/C36H42FN3O4.C34H38FN3O4/c1-4-44-36(42)30-17-16-28(23-31(30)37)27-14-12-26(13-15-27)21-25(2)22-34(41)39-18-7-9-29(24-39)35-38-32-10-5-6-11-33(32)40(35)19-8-20-43-3;1-23(19-24-10-12-25(13-11-24)26-14-15-28(34(40)41)29(35)21-26)20-32(39)37-16-5-7-27(22-37)33-36-30-8-3-4-9-31(30)38(33)17-6-18-42-2/h5-6,10-17,23,25,29H,4,7-9,18-22,24H2,1-3H3;3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3,(H,40,41)/t25-,29-;23-,27-/m11/s1.
What are the key properties of ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid?
ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid has a molecular weight of 1171.44 g/mol, XLogP of 13.58, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid is sourced from PubChem (CID 158554411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).