N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

C25H22F3N3OS — CID 23627801

IUPACN-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3OS/c1-30-23(25(26,27)28)16-20(29-30)21-12-13-22(33-21)24(32)31(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3
InChIKeyBINOWUNTJMDMSB-UHFFFAOYSA-N
MW469.53 g/mol
LogP6.05
Rot. Bonds7

About N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (PubChem CID 23627801) has the molecular formula C25H22F3N3OS and a molecular weight of 469.53 g/mol. Its IUPAC name is N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
PubChem CID23627801
Molecular FormulaC25H22F3N3OS
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC NameN-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3OS/c1-30-23(25(26,27)28)16-20(29-30)21-12-13-22(33-21)24(32)31(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3
InChIKeyBINOWUNTJMDMSB-UHFFFAOYSA-N
XLogP6.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (CID 23627801) is N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide is Cn1nc(-c2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)s2)cc1C(F)(F)F.
What is the InChIKey of N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The InChIKey is BINOWUNTJMDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3OS/c1-30-23(25(26,27)28)16-20(29-30)21-12-13-22(33-21)24(32)31(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3.
What are the key properties of N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 23627801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).