(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H17F3N2O4 — CID 122078048

IUPAC(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cccc(Oc3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-11-24(10-15(16)17(25)26)18(27)23-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-16H,10-11H2,(H,23,27)(H,25,26)/t15-,16-/m1/s1
InChIKeyFTAYXPNKZCMBCU-HZPDHXFCSA-N
MW394.35 g/mol
LogP4.21
Rot. Bonds4

About (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122078048) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122078048
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cccc(Oc3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-11-24(10-15(16)17(25)26)18(27)23-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-16H,10-11H2,(H,23,27)(H,25,26)/t15-,16-/m1/s1
InChIKeyFTAYXPNKZCMBCU-HZPDHXFCSA-N
XLogP4.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561
(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077757
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079046
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122092363

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122078048) is (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2cccc(Oc3ccccc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FTAYXPNKZCMBCU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)16-11-24(10-15(16)17(25)26)18(27)23-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-16H,10-11H2,(H,23,27)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).