(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid

C22H19F3N4O4 — CID 149432390

IUPAC(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(O[C@H]2CCN(C(=O)O)C2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)19-18(13-29(27-19)15-4-2-1-3-5-15)20(30)26-14-6-8-16(9-7-14)33-17-10-11-28(12-17)21(31)32/h1-9,13,17H,10-12H2,(H,26,30)(H,31,32)/t17-/m0/s1
InChIKeyGWZXNARTQSNDIJ-KRWDZBQOSA-N
MW460.41 g/mol
LogP4.27
Rot. Bonds5

About (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 149432390) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID149432390
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(O[C@H]2CCN(C(=O)O)C2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)19-18(13-29(27-19)15-4-2-1-3-5-15)20(30)26-14-6-8-16(9-7-14)33-17-10-11-28(12-17)21(31)32/h1-9,13,17H,10-12H2,(H,26,30)(H,31,32)/t17-/m0/s1
InChIKeyGWZXNARTQSNDIJ-KRWDZBQOSA-N
XLogP4.27
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid (CID 149432390) is (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(O[C@H]2CCN(C(=O)O)C2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is GWZXNARTQSNDIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)19-18(13-29(27-19)15-4-2-1-3-5-15)20(30)26-14-6-8-16(9-7-14)33-17-10-11-28(12-17)21(31)32/h1-9,13,17H,10-12H2,(H,26,30)(H,31,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?
(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 460.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 149432390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).