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

C23H19ClF3N5OS — CID 144826646

IUPACN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESN#Cc1ccc(SN2CCCC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1
InChIInChI=1S/C23H19ClF3N5OS/c24-21-16(14-31(30-21)18-7-5-17(6-8-18)23(25,26)27)13-29-22(33)20-2-1-11-32(20)34-19-9-3-15(12-28)4-10-19/h3-10,14,20H,1-2,11,13H2,(H,29,33)
InChIKeyTXHIQRXQIUWAIN-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.20
Rot. Bonds6

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

N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 144826646) has the molecular formula C23H19ClF3N5OS and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID144826646
Molecular FormulaC23H19ClF3N5OS
Molecular Weight505.95 g/mol
Exact Mass505.10
IUPAC NameN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESN#Cc1ccc(SN2CCCC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1
InChIInChI=1S/C23H19ClF3N5OS/c24-21-16(14-31(30-21)18-7-5-17(6-8-18)23(25,26)27)13-29-22(33)20-2-1-11-32(20)34-19-9-3-15(12-28)4-10-19/h3-10,14,20H,1-2,11,13H2,(H,29,33)
InChIKeyTXHIQRXQIUWAIN-UHFFFAOYSA-N
XLogP5.20
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
CID 144826779
(2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118008588
(2S)-1-(3-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826338
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123288997
N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane
CID 144826613
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide (CID 144826646) is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide is N#Cc1ccc(SN2CCCC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1.
What is the InChIKey of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is TXHIQRXQIUWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5OS/c24-21-16(14-31(30-21)18-7-5-17(6-8-18)23(25,26)27)13-29-22(33)20-2-1-11-32(20)34-19-9-3-15(12-28)4-10-19/h3-10,14,20H,1-2,11,13H2,(H,29,33).
What are the key properties of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).