(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide

C29H32FN3O3 — CID 93301277

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2cc(C)c(C)cc21
InChIInChI=1S/C29H32FN3O3/c1-6-7-24(29(34)31-22-12-13-26(35-4)27(17-22)36-5)33-25-15-19(3)18(2)14-23(25)32-28(33)16-20-8-10-21(30)11-9-20/h8-15,17,24H,6-7,16H2,1-5H3,(H,31,34)/t24-/m0/s1
InChIKeyOXRLJKVIMUZMJS-DEOSSOPVSA-N
MW489.59 g/mol
LogP6.38
Rot. Bonds9

About (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide (PubChem CID 93301277) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
PubChem CID93301277
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2cc(C)c(C)cc21
InChIInChI=1S/C29H32FN3O3/c1-6-7-24(29(34)31-22-12-13-26(35-4)27(17-22)36-5)33-25-15-19(3)18(2)14-23(25)32-28(33)16-20-8-10-21(30)11-9-20/h8-15,17,24H,6-7,16H2,1-5H3,(H,31,34)/t24-/m0/s1
InChIKeyOXRLJKVIMUZMJS-DEOSSOPVSA-N
XLogP6.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide
CID 93301399
2-(2-benzylbenzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)pentanamide
CID 42810587
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
CID 93301269
(2R)-N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenylacetamide
CID 93301332
(2R)-N-(3,4-dimethoxyphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]butanamide
CID 92887516
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 93301649
3-(3,4-dimethoxyphenyl)-N-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanamide
CID 112527531
N-(4-acetamido-3-methoxyphenyl)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 55785267
N-(3,4-dimethoxyphenyl)-2-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 110773200
2-cyclopropyl-N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 110356066
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
(2S)-2-amino-N-(4-ethoxy-3-methoxyphenyl)pentanamide
CID 93268119

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide (CID 93301277) is (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide is CCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2cc(C)c(C)cc21.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide?
The InChIKey is OXRLJKVIMUZMJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-6-7-24(29(34)31-22-12-13-26(35-4)27(17-22)36-5)33-25-15-19(3)18(2)14-23(25)32-28(33)16-20-8-10-21(30)11-9-20/h8-15,17,24H,6-7,16H2,1-5H3,(H,31,34)/t24-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide has a molecular weight of 489.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide is sourced from PubChem (CID 93301277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).