(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H31F3N4O6S — CID 118088823

IUPAC(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O4S.C2HF3O2/c1-14-15(2)30-22(24-14)26-31(28,29)18-10-8-17(9-11-18)25-21(27)20-19(12-13-23-20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-11,16,19-20,23H,3-7,12-13H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/t19-,20-;/m0./s1
InChIKeyWMOSTVFBBFSSCV-FKLPMGAJSA-N
MW560.60 g/mol
LogP4.22
Rot. Bonds6

About (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118088823) has the molecular formula C24H31F3N4O6S and a molecular weight of 560.60 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118088823
Molecular FormulaC24H31F3N4O6S
Molecular Weight560.60 g/mol
Exact Mass560.19
IUPAC Name(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O4S.C2HF3O2/c1-14-15(2)30-22(24-14)26-31(28,29)18-10-8-17(9-11-18)25-21(27)20-19(12-13-23-20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-11,16,19-20,23H,3-7,12-13H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/t19-,20-;/m0./s1
InChIKeyWMOSTVFBBFSSCV-FKLPMGAJSA-N
XLogP4.22
TPSA150.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 118088824
(2S)-3-cyclohexyl-N-[4-[(2-fluorophenyl)sulfonylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 130409737
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 153322033
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
3-methyl-N-[4-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 102778116
ethyl 3-chloro-6-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 130409744
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
(2S)-3-cyclohexyl-N-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 130409697
N-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 53257039
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118088823) is (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2)oc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WMOSTVFBBFSSCV-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H30N4O4S.C2HF3O2/c1-14-15(2)30-22(24-14)26-31(28,29)18-10-8-17(9-11-18)25-21(27)20-19(12-13-23-20)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-11,16,19-20,23H,3-7,12-13H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/t19-,20-;/m0./s1.
What are the key properties of (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118088823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).