2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid

C22H23F3N2O5 — CID 118089369

IUPAC2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)O)c1C1CN(C)[C@H](C(N)=O)[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3.C2HF3O2/c1-12-7-6-10-14(20(24)25)16(12)15-11-22(2)18(19(21)23)17(15)13-8-4-3-5-9-13;3-2(4,5)1(6)7/h3-10,15,17-18H,11H2,1-2H3,(H2,21,23)(H,24,25);(H,6,7)/t15?,17-,18+;/m1./s1
InChIKeyGXFFTYSQSKVBFB-ZREXZYMDSA-N
MW452.43 g/mol
LogP2.99
Rot. Bonds4

About 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid

2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118089369) has the molecular formula C22H23F3N2O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID118089369
Molecular FormulaC22H23F3N2O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)O)c1C1CN(C)[C@H](C(N)=O)[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3.C2HF3O2/c1-12-7-6-10-14(20(24)25)16(12)15-11-22(2)18(19(21)23)17(15)13-8-4-3-5-9-13;3-2(4,5)1(6)7/h3-10,15,17-18H,11H2,1-2H3,(H2,21,23)(H,24,25);(H,6,7)/t15?,17-,18+;/m1./s1
InChIKeyGXFFTYSQSKVBFB-ZREXZYMDSA-N
XLogP2.99
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 118089369) is 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)O)c1C1CN(C)[C@H](C(N)=O)[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GXFFTYSQSKVBFB-ZREXZYMDSA-N. The full InChI is InChI=1S/C20H22N2O3.C2HF3O2/c1-12-7-6-10-14(20(24)25)16(12)15-11-22(2)18(19(21)23)17(15)13-8-4-3-5-9-13;3-2(4,5)1(6)7/h3-10,15,17-18H,11H2,1-2H3,(H2,21,23)(H,24,25);(H,6,7)/t15?,17-,18+;/m1./s1.
What are the key properties of 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 452.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-carbamoyl-1-methyl-4-phenylpyrrolidin-3-yl]-3-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118089369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).