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

C23H20ClF3N4OS — CID 10206810

IUPAC2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccccc2Cl)nc1N1CCCC1
InChIInChI=1S/C23H20ClF3N4OS/c24-18-5-1-2-6-19(18)33-22-29-14-17(20(30-22)31-11-3-4-12-31)21(32)28-13-15-7-9-16(10-8-15)23(25,26)27/h1-2,5-10,14H,3-4,11-13H2,(H,28,32)
InChIKeyXQNCIQPQABFARS-UHFFFAOYSA-N
MW492.95 g/mol
LogP5.83
Rot. Bonds6

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

2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10206810) has the molecular formula C23H20ClF3N4OS and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10206810
Molecular FormulaC23H20ClF3N4OS
Molecular Weight492.95 g/mol
Exact Mass492.10
IUPAC Name2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccccc2Cl)nc1N1CCCC1
InChIInChI=1S/C23H20ClF3N4OS/c24-18-5-1-2-6-19(18)33-22-29-14-17(20(30-22)31-11-3-4-12-31)21(32)28-13-15-7-9-16(10-8-15)23(25,26)27/h1-2,5-10,14H,3-4,11-13H2,(H,28,32)
InChIKeyXQNCIQPQABFARS-UHFFFAOYSA-N
XLogP5.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334590
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 57334592
4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10113641
2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10163402
2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10164139
4-pyrrolidin-1-yl-2-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10181212
2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10202443
2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10229934
2-amino-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]pyrimidine-5-carboxamide
CID 68051537
2-amino-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 68051578
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-[2-(4-chlorophenyl)propyl]-2-cyanopyrimidine-5-carboxamide
CID 69169695

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10206810) is 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccccc2Cl)nc1N1CCCC1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is XQNCIQPQABFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4OS/c24-18-5-1-2-6-19(18)33-22-29-14-17(20(30-22)31-11-3-4-12-31)21(32)28-13-15-7-9-16(10-8-15)23(25,26)27/h1-2,5-10,14H,3-4,11-13H2,(H,28,32).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 492.95 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10206810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).