1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

C13H20F3N5O3S — CID 155944633

IUPAC1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H20F3N5O3S/c1-2-3-8-25(23,24)21-6-4-9(5-7-21)10(22)17-12-18-11(19-20-12)13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,19,20,22)
InChIKeyIAWCJHNVSNFUFY-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.60
Rot. Bonds6

About 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (PubChem CID 155944633) has the molecular formula C13H20F3N5O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
PubChem CID155944633
Molecular FormulaC13H20F3N5O3S
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H20F3N5O3S/c1-2-3-8-25(23,24)21-6-4-9(5-7-21)10(22)17-12-18-11(19-20-12)13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,19,20,22)
InChIKeyIAWCJHNVSNFUFY-UHFFFAOYSA-N
XLogP1.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 36580708
1-acetyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 43051664
1-(2-methylpropanoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 33504436
1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 47053185
(3S)-1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 52285447
(3R)-1-propylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
CID 52285449
1-N,1-N-dimethyl-4-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxamide
CID 60499613
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 119263998
1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 155946934
1-ethylsulfonyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidine-4-carboxamide
CID 51107574
1-ethylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-4-carboxamide
CID 78927783
1-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-4-carboxamide
CID 78927946

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (CID 155944633) is 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The InChIKey is IAWCJHNVSNFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O3S/c1-2-3-8-25(23,24)21-6-4-9(5-7-21)10(22)17-12-18-11(19-20-12)13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 155944633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).