N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

C17H11F6N3OS — CID 19496799

IUPACN-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C17H11F6N3OS/c18-16(19,20)11-1-3-12(4-2-11)24-15(27)13-7-10(9-28-13)8-26-6-5-14(25-26)17(21,22)23/h1-7,9H,8H2,(H,24,27)
InChIKeyKMCKTFDKSBQSDF-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.28
Rot. Bonds4

About N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide

N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 19496799) has the molecular formula C17H11F6N3OS and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
PubChem CID19496799
Molecular FormulaC17H11F6N3OS
Molecular Weight419.35 g/mol
Exact Mass419.05
IUPAC NameN-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cn2ccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C17H11F6N3OS/c18-16(19,20)11-1-3-12(4-2-11)24-15(27)13-7-10(9-28-13)8-26-6-5-14(25-26)17(21,22)23/h1-7,9H,8H2,(H,24,27)
InChIKeyKMCKTFDKSBQSDF-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496796
N-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496760
N-(3-fluorophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496827
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496897
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496902
methyl 5-methyl-2-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 19496825
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496858
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496849
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496840
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496783
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496839

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide (CID 19496799) is N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cn2ccc(C(F)(F)F)n2)cs1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KMCKTFDKSBQSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3OS/c18-16(19,20)11-1-3-12(4-2-11)24-15(27)13-7-10(9-28-13)8-26-6-5-14(25-26)17(21,22)23/h1-7,9H,8H2,(H,24,27).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide?
N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 419.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).