2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C24H23F3N4OS — CID 10227213

IUPAC2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SCc2ccccc2)nc1N1CCCC1
InChIInChI=1S/C24H23F3N4OS/c25-24(26,27)19-10-8-17(9-11-19)14-28-22(32)20-15-29-23(30-21(20)31-12-4-5-13-31)33-16-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14,16H2,(H,28,32)
InChIKeyVTNWVINKHDELOI-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.32
Rot. Bonds7

About 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10227213) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10227213
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SCc2ccccc2)nc1N1CCCC1
InChIInChI=1S/C24H23F3N4OS/c25-24(26,27)19-10-8-17(9-11-19)14-28-22(32)20-15-29-23(30-21(20)31-12-4-5-13-31)33-16-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14,16H2,(H,28,32)
InChIKeyVTNWVINKHDELOI-UHFFFAOYSA-N
XLogP5.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10227213) is 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SCc2ccccc2)nc1N1CCCC1.
What is the InChIKey of 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is VTNWVINKHDELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c25-24(26,27)19-10-8-17(9-11-19)14-28-22(32)20-15-29-23(30-21(20)31-12-4-5-13-31)33-16-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14,16H2,(H,28,32).
What are the key properties of 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10227213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).