ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone

C39H42FN3O — CID 177142709

IUPACethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
SMILESC/C=C(/c1ccc(C)cc1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)cc1C.CC
InChIInChI=1S/C37H36FN3O.C2H6/c1-4-32(28-14-12-25(2)13-15-28)33-17-16-30(22-26(33)3)37(42)40-20-18-29(19-21-40)36-39-34-10-5-6-11-35(34)41(36)24-27-8-7-9-31(38)23-27;1-2/h4-17,22-23,29H,18-21,24H2,1-3H3;1-2H3/b32-4-;
InChIKeyFQXBCGAJFRAVLT-GKMRSYMVSA-N
MW587.78 g/mol
LogP9.34
Rot. Bonds6

About ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone

ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone (PubChem CID 177142709) has the molecular formula C39H42FN3O and a molecular weight of 587.78 g/mol. Its IUPAC name is ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone.

Molecular Properties

Compound Nameethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
PubChem CID177142709
Molecular FormulaC39H42FN3O
Molecular Weight587.78 g/mol
Exact Mass587.33
IUPAC Nameethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
SMILESC/C=C(/c1ccc(C)cc1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)cc1C.CC
InChIInChI=1S/C37H36FN3O.C2H6/c1-4-32(28-14-12-25(2)13-15-28)33-17-16-30(22-26(33)3)37(42)40-20-18-29(19-21-40)36-39-34-10-5-6-11-35(34)41(36)24-27-8-7-9-31(38)23-27;1-2/h4-17,22-23,29H,18-21,24H2,1-3H3;1-2H3/b32-4-;
InChIKeyFQXBCGAJFRAVLT-GKMRSYMVSA-N
XLogP9.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone with MolForge

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Related Compounds

[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
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
CID 159919309
[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]-[4-[(Z)-1-(3-hydroxyphenyl)prop-1-enyl]-3-methylphenyl]methanone
CID 177142870
[4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142809
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone
CID 177142831
[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 135290406
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480
[4-[[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-(2-methylphenyl)methanimine
CID 177142915
[4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 177142771
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
CID 177142622
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

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone?
The IUPAC name of 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) is ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone.
What is the SMILES notation for ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone?
The canonical SMILES for ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone is C/C=C(/c1ccc(C)cc1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)cc1C.CC.
What is the InChIKey of ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone?
The InChIKey is FQXBCGAJFRAVLT-GKMRSYMVSA-N. The full InChI is InChI=1S/C37H36FN3O.C2H6/c1-4-32(28-14-12-25(2)13-15-28)33-17-16-30(22-26(33)3)37(42)40-20-18-29(19-21-40)36-39-34-10-5-6-11-35(34)41(36)24-27-8-7-9-31(38)23-27;1-2/h4-17,22-23,29H,18-21,24H2,1-3H3;1-2H3/b32-4-;.
What are the key properties of ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone?
ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone has a molecular weight of 587.78 g/mol, XLogP of 9.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone is sourced from PubChem (CID 177142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).