N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C26H28ClF2N5O3 — CID 156807841

IUPACN-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CCN)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C26H28ClF2N5O3/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-16-3-4-17(19(27)13-16)26(36)34-11-8-15(7-10-30)9-12-34/h3-6,13-15H,7-12,30H2,1-2H3,(H,32,35)
InChIKeyCOJAOPXFGNWNDJ-UHFFFAOYSA-N
MW531.99 g/mol
LogP4.48
Rot. Bonds7

About N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807841) has the molecular formula C26H28ClF2N5O3 and a molecular weight of 531.99 g/mol. Its IUPAC name is N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID156807841
Molecular FormulaC26H28ClF2N5O3
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC NameN-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CCN)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C26H28ClF2N5O3/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-16-3-4-17(19(27)13-16)26(36)34-11-8-15(7-10-30)9-12-34/h3-6,13-15H,7-12,30H2,1-2H3,(H,32,35)
InChIKeyCOJAOPXFGNWNDJ-UHFFFAOYSA-N
XLogP4.48
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807841) is N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CCN)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is COJAOPXFGNWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O3/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-16-3-4-17(19(27)13-16)26(36)34-11-8-15(7-10-30)9-12-34/h3-6,13-15H,7-12,30H2,1-2H3,(H,32,35).
What are the key properties of N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 531.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).