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

C31H36ClF2N7O4 — CID 156807443

IUPACN-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCN)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C31H36ClF2N7O4/c1-38-24(22-5-6-25(45-2)27(34)26(22)33)18-36-28(38)29(42)37-20-3-4-21(23(32)17-20)31(44)41-15-13-40(14-16-41)30(43)19-7-10-39(11-8-19)12-9-35/h3-6,17-19H,7-16,35H2,1-2H3,(H,37,42)
InChIKeyOMZSIBJNVANLBO-UHFFFAOYSA-N
MW644.12 g/mol
LogP3.23
Rot. Bonds8

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

N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807443) has the molecular formula C31H36ClF2N7O4 and a molecular weight of 644.12 g/mol. Its IUPAC name is N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID156807443
Molecular FormulaC31H36ClF2N7O4
Molecular Weight644.12 g/mol
Exact Mass643.25
IUPAC NameN-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCN)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C31H36ClF2N7O4/c1-38-24(22-5-6-25(45-2)27(34)26(22)33)18-36-28(38)29(42)37-20-3-4-21(23(32)17-20)31(44)41-15-13-40(14-16-41)30(43)19-7-10-39(11-8-19)12-9-35/h3-6,17-19H,7-16,35H2,1-2H3,(H,37,42)
InChIKeyOMZSIBJNVANLBO-UHFFFAOYSA-N
XLogP3.23
TPSA126.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.12
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807443) is N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCN)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is OMZSIBJNVANLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N7O4/c1-38-24(22-5-6-25(45-2)27(34)26(22)33)18-36-28(38)29(42)37-20-3-4-21(23(32)17-20)31(44)41-15-13-40(14-16-41)30(43)19-7-10-39(11-8-19)12-9-35/h3-6,17-19H,7-16,35H2,1-2H3,(H,37,42).
What are the key properties of N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 644.12 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-aminoethyl)piperidine-4-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).