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

C29H35ClFN3O2 — CID 58324191

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCCC2)c1F
InChIInChI=1S/C29H35ClFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-4-12-33-10-2-3-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3
InChIKeyOBZMEUQHGGQFHZ-UHFFFAOYSA-N
MW512.07 g/mol
LogP6.21
Rot. Bonds12

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

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324191) has the molecular formula C29H35ClFN3O2 and a molecular weight of 512.07 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324191
Molecular FormulaC29H35ClFN3O2
Molecular Weight512.07 g/mol
Exact Mass511.24
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCCC2)c1F
InChIInChI=1S/C29H35ClFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-4-12-33-10-2-3-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3
InChIKeyOBZMEUQHGGQFHZ-UHFFFAOYSA-N
XLogP6.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324191) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCCC2)c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is OBZMEUQHGGQFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-4-12-33-10-2-3-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 512.07 g/mol, XLogP of 6.21, 12 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-(4-pyrrolidin-1-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).