N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide

C35H37FN4O — CID 70964133

IUPACN-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccccc3CCN3CCC(CC4C=CC=CC4)CC3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C35H37FN4O/c1-25-37-33-16-11-29(24-34(33)40(25)31-14-12-30(36)13-15-31)35(41)38-32-10-6-5-9-28(32)19-22-39-20-17-27(18-21-39)23-26-7-3-2-4-8-26/h2-7,9-16,24,26-27H,8,17-23H2,1H3,(H,38,41)
InChIKeyRQPGYRVDPVFZLQ-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.50
Rot. Bonds8

About N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide

N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 70964133) has the molecular formula C35H37FN4O and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID70964133
Molecular FormulaC35H37FN4O
Molecular Weight548.71 g/mol
Exact Mass548.30
IUPAC NameN-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccccc3CCN3CCC(CC4C=CC=CC4)CC3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C35H37FN4O/c1-25-37-33-16-11-29(24-34(33)40(25)31-14-12-30(36)13-15-31)35(41)38-32-10-6-5-9-28(32)19-22-39-20-17-27(18-21-39)23-26-7-3-2-4-8-26/h2-7,9-16,24,26-27H,8,17-23H2,1H3,(H,38,41)
InChIKeyRQPGYRVDPVFZLQ-UHFFFAOYSA-N
XLogP7.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide (CID 70964133) is N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)Nc3ccccc3CCN3CCC(CC4C=CC=CC4)CC3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is RQPGYRVDPVFZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O/c1-25-37-33-16-11-29(24-34(33)40(25)31-14-12-30(36)13-15-31)35(41)38-32-10-6-5-9-28(32)19-22-39-20-17-27(18-21-39)23-26-7-3-2-4-8-26/h2-7,9-16,24,26-27H,8,17-23H2,1H3,(H,38,41).
What are the key properties of N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]ethyl]phenyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70964133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).