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

C34H35FN4O — CID 177143315

IUPAC[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
SMILESC#CC.[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C
InChIInChI=1S/C31H31FN4O.C3H4/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;1-3-2/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;1H,2H3/b33-29+;
InChIKeyMVTSYRZWAUSKQN-BBWBTJQRSA-N
MW534.68 g/mol
LogP6.97
Rot. Bonds6

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

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne (PubChem CID 177143315) has the molecular formula C34H35FN4O and a molecular weight of 534.68 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
PubChem CID177143315
Molecular FormulaC34H35FN4O
Molecular Weight534.68 g/mol
Exact Mass534.28
IUPAC Name[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
SMILESC#CC.[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C
InChIInChI=1S/C31H31FN4O.C3H4/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;1-3-2/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;1H,2H3/b33-29+;
InChIKeyMVTSYRZWAUSKQN-BBWBTJQRSA-N
XLogP6.97
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
CID 177142622
[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-[[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-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
CID 177142675
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
CID 159919309
[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 135290406
[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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne?
The IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne (CID 177143315) is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne?
The canonical SMILES for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne is C#CC.[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;prop-1-yne?
The InChIKey is MVTSYRZWAUSKQN-BBWBTJQRSA-N. The full InChI is InChI=1S/C31H31FN4O.C3H4/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;1-3-2/h2-8,11-12,17-18,21-22,33H,9-10,13-16,19H2,1H3;1H,2H3/b33-29+;.
What are the key properties of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne?
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne has a molecular weight of 534.68 g/mol, XLogP of 6.97, 6 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;prop-1-yne is sourced from PubChem (CID 177143315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).