[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C28H25ClF2N4O — CID 177142421

IUPAC[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1cccc(Cl)c1)c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)ccc1C
InChIInChI=1S/C28H25ClF2N4O/c1-17-9-10-20(16-22(17)25(32)19-5-4-6-21(29)15-19)27(36)34-13-11-18(12-14-34)26-33-23-7-2-3-8-24(23)35(26)28(30)31/h2-10,15-16,18,28,32H,11-14H2,1H3/b32-25+
InChIKeyDISGRXAISYEKSY-WGPBWIAQSA-N
MW506.98 g/mol
LogP6.83
Rot. Bonds5

About [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142421) has the molecular formula C28H25ClF2N4O and a molecular weight of 506.98 g/mol. Its IUPAC name is [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID177142421
Molecular FormulaC28H25ClF2N4O
Molecular Weight506.98 g/mol
Exact Mass506.17
IUPAC Name[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1cccc(Cl)c1)c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)ccc1C
InChIInChI=1S/C28H25ClF2N4O/c1-17-9-10-20(16-22(17)25(32)19-5-4-6-21(29)15-19)27(36)34-13-11-18(12-14-34)26-33-23-7-2-3-8-24(23)35(26)28(30)31/h2-10,15-16,18,28,32H,11-14H2,1H3/b32-25+
InChIKeyDISGRXAISYEKSY-WGPBWIAQSA-N
XLogP6.83
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142421) is [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is [H]/N=C(\c1cccc(Cl)c1)c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)ccc1C.
What is the InChIKey of [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is DISGRXAISYEKSY-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H25ClF2N4O/c1-17-9-10-20(16-22(17)25(32)19-5-4-6-21(29)15-19)27(36)34-13-11-18(12-14-34)26-33-23-7-2-3-8-24(23)35(26)28(30)31/h2-10,15-16,18,28,32H,11-14H2,1H3/b32-25+.
What are the key properties of [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 506.98 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorobenzenecarboximidoyl)-4-methylphenyl]-[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).