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

C27H23Cl2F2N3O5 — CID 44588445

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
InChIKeyBBJDKAQNUQEOHQ-ROUUACIJSA-N
MW578.40 g/mol
LogP6.04
Rot. Bonds8

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

4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 44588445) has the molecular formula C27H23Cl2F2N3O5 and a molecular weight of 578.40 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID44588445
Molecular FormulaC27H23Cl2F2N3O5
Molecular Weight578.40 g/mol
Exact Mass577.10
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1
InChIKeyBBJDKAQNUQEOHQ-ROUUACIJSA-N
XLogP6.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.40
LogP ≤ 56.04
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-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 44588445) is 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]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-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is O=C(Nc1ccccc1Cl)Nc1cc(F)c(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-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is BBJDKAQNUQEOHQ-ROUUACIJSA-N. The full InChI is InChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 578.40 g/mol, XLogP of 6.04, 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-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 44588445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).