[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone

C28H27ClFN3O3 — CID 118128179

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(OC)c(F)c2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C28H27ClFN3O3/c1-16-20(29)11-12-21-25(16)32-27(31-21)28(2)14-5-15-33(28)26(34)23-19(10-13-22(36-4)24(23)30)17-6-8-18(35-3)9-7-17/h6-13H,5,14-15H2,1-4H3,(H,31,32)/t28-/m0/s1
InChIKeyLDASZAPWQDPTSQ-NDEPHWFRSA-N
MW507.99 g/mol
LogP6.50
Rot. Bonds5

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone (PubChem CID 118128179) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone
PubChem CID118128179
Molecular FormulaC28H27ClFN3O3
Molecular Weight507.99 g/mol
Exact Mass507.17
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(OC)c(F)c2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C28H27ClFN3O3/c1-16-20(29)11-12-21-25(16)32-27(31-21)28(2)14-5-15-33(28)26(34)23-19(10-13-22(36-4)24(23)30)17-6-8-18(35-3)9-7-17/h6-13H,5,14-15H2,1-4H3,(H,31,32)/t28-/m0/s1
InChIKeyLDASZAPWQDPTSQ-NDEPHWFRSA-N
XLogP6.50
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

Daridorexant
CID 91801202
Daridorexant Hydrochloride
CID 91809208
5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
N-[(1S)-1-(6-chloro-1H-1,3-benzodiazol-2-yl)-7-oxooctyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 24853792
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxybenzamide
CID 5343894
4-(5,6-Dichlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-methoxybenzamide
CID 9913417
4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 21101048
N-(3-(1H-Benzo[d]imidazol-2-yl)-4-chlorophenyl)-2-methoxybenzamide
CID 45484505
4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide
CID 21100990
N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methoxybenzamide
CID 44534223
N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide
CID 44534277
N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-ethoxybenzamide
CID 44534294

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone (CID 118128179) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone is COc1ccc(-c2ccc(OC)c(F)c2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)cc1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone?
The InChIKey is LDASZAPWQDPTSQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-16-20(29)11-12-21-25(16)32-27(31-21)28(2)14-5-15-33(28)26(34)23-19(10-13-22(36-4)24(23)30)17-6-8-18(35-3)9-7-17/h6-13H,5,14-15H2,1-4H3,(H,31,32)/t28-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone has a molecular weight of 507.99 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 118128179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).