1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C18H20ClF3N4O3S2 — CID 27447398

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C18H20ClF3N4O3S2/c1-10(2)16-24-25-17(30-16)23-15(27)11-5-7-26(8-6-11)31(28,29)12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,23,25,27)
InChIKeyXYGOAFPPRFCJMO-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 27447398) has the molecular formula C18H20ClF3N4O3S2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID27447398
Molecular FormulaC18H20ClF3N4O3S2
Molecular Weight496.96 g/mol
Exact Mass496.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C18H20ClF3N4O3S2/c1-10(2)16-24-25-17(30-16)23-15(27)11-5-7-26(8-6-11)31(28,29)12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,23,25,27)
InChIKeyXYGOAFPPRFCJMO-UHFFFAOYSA-N
XLogP4.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 24506364
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 26085814
1-(4-fluorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 110246578
(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 25489281
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-cyclopropyl-N-propan-2-ylpiperidine-4-carboxamide
CID 112816964
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 26717687
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 26578999
1-(3,4-difluorophenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55340755
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 55754022
1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 55977883
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 27447398) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is XYGOAFPPRFCJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O3S2/c1-10(2)16-24-25-17(30-16)23-15(27)11-5-7-26(8-6-11)31(28,29)12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,23,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 27447398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).