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

C27H28FN3O3 — CID 93301399

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C27H28FN3O3/c1-4-7-23(27(32)29-20-14-15-24(33-2)25(17-20)34-3)31-22-9-6-5-8-21(22)30-26(31)16-18-10-12-19(28)13-11-18/h5-6,8-15,17,23H,4,7,16H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyVPVUMVVEIAWYML-QHCPKHFHSA-N
MW461.54 g/mol
LogP5.76
Rot. Bonds9

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

(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide (PubChem CID 93301399) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide
PubChem CID93301399
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide
SMILESCCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C27H28FN3O3/c1-4-7-23(27(32)29-20-14-15-24(33-2)25(17-20)34-3)31-22-9-6-5-8-21(22)30-26(31)16-18-10-12-19(28)13-11-18/h5-6,8-15,17,23H,4,7,16H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyVPVUMVVEIAWYML-QHCPKHFHSA-N
XLogP5.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzylbenzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)pentanamide
CID 42810587
(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
CID 93301277
(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 98391592
2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(3-methylphenyl)pentanamide
CID 51067007
N-(4-fluorophenyl)-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032599
(2R)-N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenylacetamide
CID 93301332
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 17032647
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
CID 93301269
(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)pentanamide
CID 93301281
(2R)-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-propylpentanamide
CID 93301607
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 17032658

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide (CID 93301399) is (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide is CCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide?
The InChIKey is VPVUMVVEIAWYML-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-4-7-23(27(32)29-20-14-15-24(33-2)25(17-20)34-3)31-22-9-6-5-8-21(22)30-26(31)16-18-10-12-19(28)13-11-18/h5-6,8-15,17,23H,4,7,16H2,1-3H3,(H,29,32)/t23-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]pentanamide has a molecular weight of 461.54 g/mol, XLogP of 5.76, 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]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 93301399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).