4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

C28H26Cl2FN3O5 — CID 44588525

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
InChIKeyIIABHYNBTSJROG-PMACEKPBSA-N
MW574.44 g/mol
LogP6.20
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 44588525) has the molecular formula C28H26Cl2FN3O5 and a molecular weight of 574.44 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID44588525
Molecular FormulaC28H26Cl2FN3O5
Molecular Weight574.44 g/mol
Exact Mass573.12
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1
InChIKeyIIABHYNBTSJROG-PMACEKPBSA-N
XLogP6.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 56.20
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-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 44588525) is 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is IIABHYNBTSJROG-PMACEKPBSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(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-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 574.44 g/mol, XLogP of 6.20, 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-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 44588525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).