N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide

C19H18F3N3OS — CID 117088996

IUPACN-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1-c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H18F3N3OS/c1-11-17(12(2)25(3)24-11)15-7-8-16(27-15)18(26)23-10-13-5-4-6-14(9-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,26)
InChIKeyQXJMFQGRPJUANB-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.71
Rot. Bonds4

About N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide

N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 117088996) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID117088996
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1-c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H18F3N3OS/c1-11-17(12(2)25(3)24-11)15-7-8-16(27-15)18(26)23-10-13-5-4-6-14(9-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,26)
InChIKeyQXJMFQGRPJUANB-UHFFFAOYSA-N
XLogP4.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide (CID 117088996) is N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide is Cc1nn(C)c(C)c1-c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is QXJMFQGRPJUANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-11-17(12(2)25(3)24-11)15-7-8-16(27-15)18(26)23-10-13-5-4-6-14(9-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,26).
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methyl]-5-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 117088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).