[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone

C35H34FN3O2 — CID 159919309

IUPAC[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2C)c1
InChIInChI=1S/C35H34FN3O2/c1-24-7-5-9-27(19-24)23-41-33-14-13-29(20-25(33)2)35(40)38-17-15-28(16-18-38)34-37-31-11-3-4-12-32(31)39(34)22-26-8-6-10-30(36)21-26/h3-14,19-21,28H,15-18,22-23H2,1-2H3
InChIKeyKYFIVKAVWGOVFL-UHFFFAOYSA-N
MW547.67 g/mol
LogP7.44
Rot. Bonds7

About [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone (PubChem CID 159919309) has the molecular formula C35H34FN3O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
PubChem CID159919309
Molecular FormulaC35H34FN3O2
Molecular Weight547.67 g/mol
Exact Mass547.26
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
SMILESCc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2C)c1
InChIInChI=1S/C35H34FN3O2/c1-24-7-5-9-27(19-24)23-41-33-14-13-29(20-25(33)2)35(40)38-17-15-28(16-18-38)34-37-31-11-3-4-12-32(31)39(34)22-26-8-6-10-30(36)21-26/h3-14,19-21,28H,15-18,22-23H2,1-2H3
InChIKeyKYFIVKAVWGOVFL-UHFFFAOYSA-N
XLogP7.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 135290406
ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
CID 177142709
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
CID 177142675
tert-butyl 4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate;2-cyclohexyl-1-[(3-fluorophenyl)methyl]benzimidazole;cyclohexyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopropyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
CID 158869654
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323473
1-[(4-chlorophenyl)methyl]-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzimidazole
CID 10342628
[4-[[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-(2-methylphenyl)methanimine
CID 177142915
1-(3,5-dimethylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754257

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone (CID 159919309) is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone is Cc1cccc(COc2ccc(C(=O)N3CCC(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc2C)c1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is KYFIVKAVWGOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O2/c1-24-7-5-9-27(19-24)23-41-33-14-13-29(20-25(33)2)35(40)38-17-15-28(16-18-38)34-37-31-11-3-4-12-32(31)39(34)22-26-8-6-10-30(36)21-26/h3-14,19-21,28H,15-18,22-23H2,1-2H3.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone?
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone has a molecular weight of 547.67 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 159919309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).