1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one

C34H38FN3O2 — CID 19800499

IUPAC1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H38FN3O2/c1-34(2,3)27-14-12-25(13-15-27)31(39)9-6-20-37-21-18-26(19-22-37)32(40)33-36-29-7-4-5-8-30(29)38(33)23-24-10-16-28(35)17-11-24/h4-5,7-8,10-17,26H,6,9,18-23H2,1-3H3
InChIKeyBFIKKFQTWLJMPW-UHFFFAOYSA-N
MW539.70 g/mol
LogP7.08
Rot. Bonds9

About 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one

1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 19800499) has the molecular formula C34H38FN3O2 and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID19800499
Molecular FormulaC34H38FN3O2
Molecular Weight539.70 g/mol
Exact Mass539.29
IUPAC Name1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H38FN3O2/c1-34(2,3)27-14-12-25(13-15-27)31(39)9-6-20-37-21-18-26(19-22-37)32(40)33-36-29-7-4-5-8-30(29)38(33)23-24-10-16-28(35)17-11-24/h4-5,7-8,10-17,26H,6,9,18-23H2,1-3H3
InChIKeyBFIKKFQTWLJMPW-UHFFFAOYSA-N
XLogP7.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 10211907
1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 12891588
5-[4-[1-(4-cyanobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]pentanenitrile
CID 18946515
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
4-[3-[2-(piperidine-4-carbonyl)benzimidazol-1-yl]propyl]benzoic acid
CID 140992645
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20886797
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 15542678
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzamide
CID 70256660

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one (CID 19800499) is 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is BFIKKFQTWLJMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O2/c1-34(2,3)27-14-12-25(13-15-27)31(39)9-6-20-37-21-18-26(19-22-37)32(40)33-36-29-7-4-5-8-30(29)38(33)23-24-10-16-28(35)17-11-24/h4-5,7-8,10-17,26H,6,9,18-23H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one?
1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 539.70 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 19800499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).