N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C18H22F3N5O3S — CID 60518129

IUPACN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(Cn1cncn1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H22F3N5O3S/c1-13(10-25-12-22-11-23-25)24-17(27)14-6-8-26(9-7-14)30(28,29)16-5-3-2-4-15(16)18(19,20)21/h2-5,11-14H,6-10H2,1H3,(H,24,27)
InChIKeyICRFOCALQOCPRZ-UHFFFAOYSA-N
MW445.47 g/mol
LogP1.90
Rot. Bonds6

About N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 60518129) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID60518129
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC NameN-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(Cn1cncn1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H22F3N5O3S/c1-13(10-25-12-22-11-23-25)24-17(27)14-6-8-26(9-7-14)30(28,29)16-5-3-2-4-15(16)18(19,20)21/h2-5,11-14H,6-10H2,1H3,(H,24,27)
InChIKeyICRFOCALQOCPRZ-UHFFFAOYSA-N
XLogP1.90
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157
(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
CID 41187493
N-butan-2-yl-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 113002892
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26894064
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
N-(2-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26208452
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-[(2-methylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27839070
N-(2-hydroxyphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46665454
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
N-[3-(N-ethylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55397868

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 60518129) is N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is CC(Cn1cncn1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is ICRFOCALQOCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-13(10-25-12-22-11-23-25)24-17(27)14-6-8-26(9-7-14)30(28,29)16-5-3-2-4-15(16)18(19,20)21/h2-5,11-14H,6-10H2,1H3,(H,24,27).
What are the key properties of N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 60518129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).