N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide

C27H24ClF3N6O2 — CID 71586217

IUPACN-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2CCCCC2)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF3N6O2/c1-35-12-9-32-25(35)26(39)34-23-8-6-18(36-10-3-2-4-11-36)13-20(23)24(38)17-15-33-37(16-17)19-5-7-22(28)21(14-19)27(29,30)31/h5-9,12-16H,2-4,10-11H2,1H3,(H,34,39)
InChIKeyKLDCCFOWSSKJNG-UHFFFAOYSA-N
MW556.98 g/mol
LogP5.75
Rot. Bonds6

About N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide

N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide (PubChem CID 71586217) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide
PubChem CID71586217
Molecular FormulaC27H24ClF3N6O2
Molecular Weight556.98 g/mol
Exact Mass556.16
IUPAC NameN-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2CCCCC2)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF3N6O2/c1-35-12-9-32-25(35)26(39)34-23-8-6-18(36-10-3-2-4-11-36)13-20(23)24(38)17-15-33-37(16-17)19-5-7-22(28)21(14-19)27(29,30)31/h5-9,12-16H,2-4,10-11H2,1H3,(H,34,39)
InChIKeyKLDCCFOWSSKJNG-UHFFFAOYSA-N
XLogP5.75
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide (CID 71586217) is N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)Nc1ccc(N2CCCCC2)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is KLDCCFOWSSKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-35-12-9-32-25(35)26(39)34-23-8-6-18(36-10-3-2-4-11-36)13-20(23)24(38)17-15-33-37(16-17)19-5-7-22(28)21(14-19)27(29,30)31/h5-9,12-16H,2-4,10-11H2,1H3,(H,34,39).
What are the key properties of N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide?
N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 556.98 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71586217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).