1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide

C27H30ClFN6O3 — CID 118419493

IUPAC1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O
InChIInChI=1S/C27H30ClFN6O3/c1-17-5-2-3-13-34(17)14-4-12-31-27(38)23-24(25(30)36)35(16-32-23)20-9-7-19(8-10-20)33-26(37)21-11-6-18(29)15-22(21)28/h6-11,15-17H,2-5,12-14H2,1H3,(H2,30,36)(H,31,38)(H,33,37)
InChIKeyFHQVHGKFHNEYGA-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.01
Rot. Bonds9

About 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide (PubChem CID 118419493) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
PubChem CID118419493
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O
InChIInChI=1S/C27H30ClFN6O3/c1-17-5-2-3-13-34(17)14-4-12-31-27(38)23-24(25(30)36)35(16-32-23)20-9-7-19(8-10-20)33-26(37)21-11-6-18(29)15-22(21)28/h6-11,15-17H,2-5,12-14H2,1H3,(H2,30,36)(H,31,38)(H,33,37)
InChIKeyFHQVHGKFHNEYGA-UHFFFAOYSA-N
XLogP4.01
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
CID 118419024
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
CID 118419417
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
CID 118419425
1-[4-[(2-chloro-5-fluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419005
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
CID 118419394
1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419512
4-fluoro-2-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 47040952
1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419181
1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
3,6-dichloro-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2-carboxamide
CID 43080560
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 92875795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide (CID 118419493) is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide is CC1CCCCN1CCCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The InChIKey is FHQVHGKFHNEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-17-5-2-3-13-34(17)14-4-12-31-27(38)23-24(25(30)36)35(16-32-23)20-9-7-19(8-10-20)33-26(37)21-11-6-18(29)15-22(21)28/h6-11,15-17H,2-5,12-14H2,1H3,(H2,30,36)(H,31,38)(H,33,37).
What are the key properties of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide?
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).