[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane

C38H43FN4O — CID 177142480

IUPAC[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
SMILESC=C(C)CC1CC1.[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C
InChIInChI=1S/C31H31FN4O.C7H12/c1-20-17-24(11-12-26(20)29(33)23-5-4-6-25(32)18-23)31(37)35-15-13-22(14-16-35)30-34-27-7-2-3-8-28(27)36(30)19-21-9-10-21;1-6(2)5-7-3-4-7/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;7H,1,3-5H2,2H3/b33-29+;
InChIKeyUKHHNTHYSFCODY-BBWBTJQRSA-N
MW590.79 g/mol
LogP8.69
Rot. Bonds8

About [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane (PubChem CID 177142480) has the molecular formula C38H43FN4O and a molecular weight of 590.79 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
PubChem CID177142480
Molecular FormulaC38H43FN4O
Molecular Weight590.79 g/mol
Exact Mass590.34
IUPAC Name[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
SMILESC=C(C)CC1CC1.[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C
InChIInChI=1S/C31H31FN4O.C7H12/c1-20-17-24(11-12-26(20)29(33)23-5-4-6-25(32)18-23)31(37)35-15-13-22(14-16-35)30-34-27-7-2-3-8-28(27)36(30)19-21-9-10-21;1-6(2)5-7-3-4-7/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;7H,1,3-5H2,2H3/b33-29+;
InChIKeyUKHHNTHYSFCODY-BBWBTJQRSA-N
XLogP8.69
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
CID 177142622
[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-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142941
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-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 177142771
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
[4-[[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-(2-methylphenyl)methanimine
CID 177142915
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
CID 159919309
[4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177143009
[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]-[4-[(Z)-1-(3-hydroxyphenyl)prop-1-enyl]-3-methylphenyl]methanone
CID 177142870
[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 135290406

Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane?
The IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane (CID 177142480) is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane?
The canonical SMILES for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane is C=C(C)CC1CC1.[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C.
What is the InChIKey of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane?
The InChIKey is UKHHNTHYSFCODY-BBWBTJQRSA-N. The full InChI is InChI=1S/C31H31FN4O.C7H12/c1-20-17-24(11-12-26(20)29(33)23-5-4-6-25(32)18-23)31(37)35-15-13-22(14-16-35)30-34-27-7-2-3-8-28(27)36(30)19-21-9-10-21;1-6(2)5-7-3-4-7/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;7H,1,3-5H2,2H3/b33-29+;.
What are the key properties of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane?
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane has a molecular weight of 590.79 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane is sourced from PubChem (CID 177142480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).