1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C27H31ClFN3O2 — CID 58324174

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCCC2)c1F
InChIInChI=1S/C27H31ClFN3O2/c1-18-12-21(28)7-6-20(18)13-23-22(25(33)16-34-15-19-4-5-19)14-24-27(26(23)29)30-17-32(24)11-10-31-8-2-3-9-31/h6-7,12,14,17,19H,2-5,8-11,13,15-16H2,1H3
InChIKeyXTJNJZSBNRENIP-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.43
Rot. Bonds10

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324174) has the molecular formula C27H31ClFN3O2 and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324174
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCCC2)c1F
InChIInChI=1S/C27H31ClFN3O2/c1-18-12-21(28)7-6-20(18)13-23-22(25(33)16-34-15-19-4-5-19)14-24-27(26(23)29)30-17-32(24)11-10-31-8-2-3-9-31/h6-7,12,14,17,19H,2-5,8-11,13,15-16H2,1H3
InChIKeyXTJNJZSBNRENIP-UHFFFAOYSA-N
XLogP5.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324174) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCCC2)c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is XTJNJZSBNRENIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-18-12-21(28)7-6-20(18)13-23-22(25(33)16-34-15-19-4-5-19)14-24-27(26(23)29)30-17-32(24)11-10-31-8-2-3-9-31/h6-7,12,14,17,19H,2-5,8-11,13,15-16H2,1H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 484.02 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).