[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C41H47F2N5O5 — CID 22009267

IUPAC[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H47F2N5O5/c1-27-10-12-31(53-27)25-48(40-44-34-8-5-6-9-35(34)45-40)30-14-19-46(20-15-30)21-17-41(29-11-13-32(42)33(43)24-29)16-7-18-47(26-41)39(49)28-22-36(50-2)38(52-4)37(23-28)51-3/h5-6,8-13,22-24,30H,7,14-21,25-26H2,1-4H3,(H,44,45)
InChIKeyPDCAMVBZYMGVMB-UHFFFAOYSA-N
MW727.85 g/mol
LogP7.50
Rot. Bonds12

About [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009267) has the molecular formula C41H47F2N5O5 and a molecular weight of 727.85 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID22009267
Molecular FormulaC41H47F2N5O5
Molecular Weight727.85 g/mol
Exact Mass727.35
IUPAC Name[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H47F2N5O5/c1-27-10-12-31(53-27)25-48(40-44-34-8-5-6-9-35(34)45-40)30-14-19-46(20-15-30)21-17-41(29-11-13-32(42)33(43)24-29)16-7-18-47(26-41)39(49)28-22-36(50-2)38(52-4)37(23-28)51-3/h5-6,8-13,22-24,30H,7,14-21,25-26H2,1-4H3,(H,44,45)
InChIKeyPDCAMVBZYMGVMB-UHFFFAOYSA-N
XLogP7.50
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 9918576
[1-[2-[3-(3,4-Dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 9832306
1-(3,4,5-trimethoxy-benzoyl)-3-[2-[4-[1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-phenyl-pyrrolidine
CID 10121390
[3-(2-{4-[1-(2-Ethoxy-ethyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-3-phenyl-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10122529
[1-[2-[3-(1,3-Benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 10123138
(3-{2-[4-(1-Furan-2-ylmethyl-1H-benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-3-phenyl-pyrrolidin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 10168749
[1-[2-[3-(4-Methoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10190413
[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 10212223
(3-Phenyl-3-{2-[4-(1-pyridin-2-ylmethyl-1H-benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-pyrrolidin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 10233656
4-[2-(1-{2-[3-Phenyl-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-piperidine-4-carbonyl)-benzoimidazol-1-ylmethyl]-benzoic acid methyl ester
CID 10234086
[3-(2,4-Difluoro-phenyl)-3-(2-{4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10283825
1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 10305069

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009267) is [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.
What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PDCAMVBZYMGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N5O5/c1-27-10-12-31(53-27)25-48(40-44-34-8-5-6-9-35(34)45-40)30-14-19-46(20-15-30)21-17-41(29-11-13-32(42)33(43)24-29)16-7-18-47(26-41)39(49)28-22-36(50-2)38(52-4)37(23-28)51-3/h5-6,8-13,22-24,30H,7,14-21,25-26H2,1-4H3,(H,44,45).
What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 727.85 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).