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

C22H19ClF4N4O2S — CID 144826779

IUPACN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClF4N4O2S/c23-20-14(13-30(29-20)17-7-3-15(4-8-17)22(25,26)27)12-28-21(32)19-2-1-11-31(19)34(33)18-9-5-16(24)6-10-18/h3-10,13,19H,1-2,11-12H2,(H,28,32)
InChIKeyOHHXYZJOMPRXSL-UHFFFAOYSA-N
MW514.93 g/mol
LogP4.49
Rot. Bonds6

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

N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide (PubChem CID 144826779) has the molecular formula C22H19ClF4N4O2S and a molecular weight of 514.93 g/mol. Its IUPAC name is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
PubChem CID144826779
Molecular FormulaC22H19ClF4N4O2S
Molecular Weight514.93 g/mol
Exact Mass514.09
IUPAC NameN-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClF4N4O2S/c23-20-14(13-30(29-20)17-7-3-15(4-8-17)22(25,26)27)12-28-21(32)19-2-1-11-31(19)34(33)18-9-5-16(24)6-10-18/h3-10,13,19H,1-2,11-12H2,(H,28,32)
InChIKeyOHHXYZJOMPRXSL-UHFFFAOYSA-N
XLogP4.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-fluorophenyl)sulfinyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826338
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
CID 144826646
1-(4-fluorophenyl)sulfinyl-N-(pyrimidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 144826659
(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826654
(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
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429498
acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826653
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123288997
(2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118008588
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348
(2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide
CID 139564072

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide (CID 144826779) is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)C1CCCN1S(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The InChIKey is OHHXYZJOMPRXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O2S/c23-20-14(13-30(29-20)17-7-3-15(4-8-17)22(25,26)27)12-28-21(32)19-2-1-11-31(19)34(33)18-9-5-16(24)6-10-18/h3-10,13,19H,1-2,11-12H2,(H,28,32).
What are the key properties of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide has a molecular weight of 514.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl)sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).