1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide

C26H23F3N6O2 — CID 171681379

IUPAC1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cc(C(F)(F)F)c[nH]3)CC2)cc1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C26H23F3N6O2/c27-26(28,29)19-14-22(30-15-19)25(37)34-12-10-18(11-13-34)17-6-8-20(9-7-17)32-24(36)23-31-16-35(33-23)21-4-2-1-3-5-21/h1-9,14-16,18,30H,10-13H2,(H,32,36)
InChIKeyXKOJNLNIZBCDGG-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.89
Rot. Bonds5

About 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide

1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 171681379) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID171681379
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cc(C(F)(F)F)c[nH]3)CC2)cc1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C26H23F3N6O2/c27-26(28,29)19-14-22(30-15-19)25(37)34-12-10-18(11-13-34)17-6-8-20(9-7-17)32-24(36)23-31-16-35(33-23)21-4-2-1-3-5-21/h1-9,14-16,18,30H,10-13H2,(H,32,36)
InChIKeyXKOJNLNIZBCDGG-UHFFFAOYSA-N
XLogP4.89
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 174620569
N-[4-[1-(5-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171681203
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
4-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 66738687
N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860
N-[4-[1-(4-imidazol-1-ylpyridine-2-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
CID 171678139
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
N-cyclohexyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42880791
1-(4-hydroxyphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]cyclopropane-1-carboxamide
CID 171682938
methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
CID 171681800
N-(3-ethylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944264
methyl 3-[4-[4-[[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 171676302

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide (CID 171681379) is 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)c3cc(C(F)(F)F)c[nH]3)CC2)cc1)c1ncn(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XKOJNLNIZBCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c27-26(28,29)19-14-22(30-15-19)25(37)34-12-10-18(11-13-34)17-6-8-20(9-7-17)32-24(36)23-31-16-35(33-23)21-4-2-1-3-5-21/h1-9,14-16,18,30H,10-13H2,(H,32,36).
What are the key properties of 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide?
1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 171681379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).