(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide

C25H23F3N4O4S — CID 139524511

IUPAC(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H23F3N4O4S/c26-25(27,28)17-8-10-19(11-9-17)30-24(34)31-20-12-14-21(15-13-20)37(35,36)32-16-4-7-22(32)23(33)29-18-5-2-1-3-6-18/h1-3,5-6,8-15,22H,4,7,16H2,(H,29,33)(H2,30,31,34)/t22-/m0/s1
InChIKeyDKFYGSWCJGXEJY-QFIPXVFZSA-N
MW532.54 g/mol
LogP5.14
Rot. Bonds6

About (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 139524511) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID139524511
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC Name(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H23F3N4O4S/c26-25(27,28)17-8-10-19(11-9-17)30-24(34)31-20-12-14-21(15-13-20)37(35,36)32-16-4-7-22(32)23(33)29-18-5-2-1-3-6-18/h1-3,5-6,8-15,22H,4,7,16H2,(H,29,33)(H2,30,31,34)/t22-/m0/s1
InChIKeyDKFYGSWCJGXEJY-QFIPXVFZSA-N
XLogP5.14
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Substituted Pyrrolidine Ring, 1
CID 16749087
P1 Phenyl Ring, 27
CID 21025981
P1 Phenyl Ring, 24
CID 21025982
P1 Phenyl Ring, 25
CID 21025984
P1 Phenyl Ring, 22
CID 21025990
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 30
CID 23634660
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 32
CID 23634772
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 31
CID 23636384
N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 135144027
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2388085
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650906
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[4-[(4-sulfamoylphenyl)methylselanyl]phenyl]acetamide
CID 155534179

Frequently Asked Questions

What is the IUPAC name of (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 139524511) is (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DKFYGSWCJGXEJY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c26-25(27,28)17-8-10-19(11-9-17)30-24(34)31-20-12-14-21(15-13-20)37(35,36)32-16-4-7-22(32)23(33)29-18-5-2-1-3-6-18/h1-3,5-6,8-15,22H,4,7,16H2,(H,29,33)(H2,30,31,34)/t22-/m0/s1.
What are the key properties of (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139524511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).