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

C28H26ClF2N3O5 — CID 44587965

IUPAC4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
InChIKeyTVEYZMJRXVGMPY-PMACEKPBSA-N
MW557.98 g/mol
LogP5.69
Rot. Bonds8

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

4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 44587965) has the molecular formula C28H26ClF2N3O5 and a molecular weight of 557.98 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID44587965
Molecular FormulaC28H26ClF2N3O5
Molecular Weight557.98 g/mol
Exact Mass557.15
IUPAC Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
InChIKeyTVEYZMJRXVGMPY-PMACEKPBSA-N
XLogP5.69
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 44587965) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is TVEYZMJRXVGMPY-PMACEKPBSA-N. The full InChI is InChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 557.98 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 44587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).