3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid

C25H17Cl2F2N3O4 — CID 91444401

IUPAC3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCN(C#N)C(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C25H17Cl2F2N3O4/c1-32(12-30)24(34)21(11-16-19(28)3-2-4-20(16)29)31-23(33)14-7-5-13(6-8-14)22-17(26)9-15(25(35)36)10-18(22)27/h2-10,21H,11H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
InChIKeyPBSNSQBYKORYEP-NRFANRHFSA-N
MW532.33 g/mol
LogP4.92
Rot. Bonds7

About 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid

3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 91444401) has the molecular formula C25H17Cl2F2N3O4 and a molecular weight of 532.33 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID91444401
Molecular FormulaC25H17Cl2F2N3O4
Molecular Weight532.33 g/mol
Exact Mass531.06
IUPAC Name3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCN(C#N)C(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C25H17Cl2F2N3O4/c1-32(12-30)24(34)21(11-16-19(28)3-2-4-20(16)29)31-23(33)14-7-5-13(6-8-14)22-17(26)9-15(25(35)36)10-18(22)27/h2-10,21H,11H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
InChIKeyPBSNSQBYKORYEP-NRFANRHFSA-N
XLogP4.92
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid (CID 91444401) is 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid is CN(C#N)C(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is PBSNSQBYKORYEP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H17Cl2F2N3O4/c1-32(12-30)24(34)21(11-16-19(28)3-2-4-20(16)29)31-23(33)14-7-5-13(6-8-14)22-17(26)9-15(25(35)36)10-18(22)27/h2-10,21H,11H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1.
What are the key properties of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 532.33 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 91444401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).