N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C27H30ClF3N8O4 — CID 155098381

IUPACN-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5(O)CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C27H30ClF3N8O4/c1-36-15-18(21(35-36)27(29,30)31)20-14-33-22(37(20)2)23(40)34-16-3-4-17(19(28)13-16)24(41)38-9-11-39(12-10-38)25(42)26(43)5-7-32-8-6-26/h3-4,13-15,32,43H,5-12H2,1-2H3,(H,34,40)
InChIKeyVBPRYLHJAMXJFL-UHFFFAOYSA-N
MW623.04 g/mol
LogP2.14
Rot. Bonds5

About N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155098381) has the molecular formula C27H30ClF3N8O4 and a molecular weight of 623.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
PubChem CID155098381
Molecular FormulaC27H30ClF3N8O4
Molecular Weight623.04 g/mol
Exact Mass622.20
IUPAC NameN-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5(O)CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C27H30ClF3N8O4/c1-36-15-18(21(35-36)27(29,30)31)20-14-33-22(37(20)2)23(40)34-16-3-4-17(19(28)13-16)24(41)38-9-11-39(12-10-38)25(42)26(43)5-7-32-8-6-26/h3-4,13-15,32,43H,5-12H2,1-2H3,(H,34,40)
InChIKeyVBPRYLHJAMXJFL-UHFFFAOYSA-N
XLogP2.14
TPSA137.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.04
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098479
N-[3-chloro-4-[4-(2-methylpyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098886
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;hydrochloride
CID 155098899
N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
CID 155098537
tert-butyl 4-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate
CID 169066159
N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098880
5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 155098492
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098377
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098902
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[2-(trifluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098089
N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide
CID 166677211
4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
CID 155098240

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155098381) is N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5(O)CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.
What is the InChIKey of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The InChIKey is VBPRYLHJAMXJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N8O4/c1-36-15-18(21(35-36)27(29,30)31)20-14-33-22(37(20)2)23(40)34-16-3-4-17(19(28)13-16)24(41)38-9-11-39(12-10-38)25(42)26(43)5-7-32-8-6-26/h3-4,13-15,32,43H,5-12H2,1-2H3,(H,34,40).
What are the key properties of N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 623.04 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).