4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C29H27F4N3O5 — CID 23647828

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O5/c1-17-4-2-3-5-24(17)34-28(40)35-25-11-6-18(12-23(25)29(31,32)33)13-26(37)36-15-20(30)14-21(36)16-41-22-9-7-19(8-10-22)27(38)39/h2-12,20-21H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t20-,21-/m0/s1
InChIKeyGWZJIEHVGSRWQJ-SFTDATJTSA-N
MW573.54 g/mol
LogP5.92
Rot. Bonds8

About 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647828) has the molecular formula C29H27F4N3O5 and a molecular weight of 573.54 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647828
Molecular FormulaC29H27F4N3O5
Molecular Weight573.54 g/mol
Exact Mass573.19
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O5/c1-17-4-2-3-5-24(17)34-28(40)35-25-11-6-18(12-23(25)29(31,32)33)13-26(37)36-15-20(30)14-21(36)16-41-22-9-7-19(8-10-22)27(38)39/h2-12,20-21H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t20-,21-/m0/s1
InChIKeyGWZJIEHVGSRWQJ-SFTDATJTSA-N
XLogP5.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647828) is 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is GWZJIEHVGSRWQJ-SFTDATJTSA-N. The full InChI is InChI=1S/C29H27F4N3O5/c1-17-4-2-3-5-24(17)34-28(40)35-25-11-6-18(12-23(25)29(31,32)33)13-26(37)36-15-20(30)14-21(36)16-41-22-9-7-19(8-10-22)27(38)39/h2-12,20-21H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t20-,21-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 573.54 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).