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

C30H33ClF2N6O4 — CID 156807520

IUPACN-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CCC(N)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H33ClF2N6O4/c1-37-23(21-5-6-24(43-2)26(33)25(21)32)16-35-27(37)28(40)36-19-3-4-20(22(31)15-19)30(42)39-11-7-17(8-12-39)29(41)38-13-9-18(34)10-14-38/h3-6,15-18H,7-14,34H2,1-2H3,(H,36,40)
InChIKeyNFMYNKXEPINQKC-UHFFFAOYSA-N
MW615.08 g/mol
LogP4.08
Rot. Bonds6

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

N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807520) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID156807520
Molecular FormulaC30H33ClF2N6O4
Molecular Weight615.08 g/mol
Exact Mass614.22
IUPAC NameN-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CCC(N)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H33ClF2N6O4/c1-37-23(21-5-6-24(43-2)26(33)25(21)32)16-35-27(37)28(40)36-19-3-4-20(22(31)15-19)30(42)39-11-7-17(8-12-39)29(41)38-13-9-18(34)10-14-38/h3-6,15-18H,7-14,34H2,1-2H3,(H,36,40)
InChIKeyNFMYNKXEPINQKC-UHFFFAOYSA-N
XLogP4.08
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807520) is N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CCC(N)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is NFMYNKXEPINQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-37-23(21-5-6-24(43-2)26(33)25(21)32)16-35-27(37)28(40)36-19-3-4-20(22(31)15-19)30(42)39-11-7-17(8-12-39)29(41)38-13-9-18(34)10-14-38/h3-6,15-18H,7-14,34H2,1-2H3,(H,36,40).
What are the key properties of N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 615.08 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-aminopiperidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).