(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

C30H31F3N2O6S — CID 146298119

About (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid (PubChem CID 146298119) has the molecular formula C30H31F3N2O6S and a molecular weight of 604.65 g/mol. Its IUPAC name is (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
• PubChem CID: 146298119
• Molecular Formula: C30H31F3N2O6S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.19
• IUPAC Name: (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H31F3N2O6S/c1-2-42(40,41)25-14-7-20(8-15-25)26(18-36)34-28(37)21-5-12-24(13-6-21)35-17-22(9-16-27(35)29(38)39)19-3-10-23(11-4-19)30(31,32)33/h3-8,10-15,22,26-27,36H,2,9,16-18H2,1H3,(H,34,37)(H,38,39)/t22?,26-,27-/m0/s1
• InChIKey: HIXWBFLAGIWSDN-ILRLXPBVSA-N
• XLogP: 4.80
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid (CID 146298119) is (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?

The InChIKey is HIXWBFLAGIWSDN-ILRLXPBVSA-N. The full InChI is InChI=1S/C30H31F3N2O6S/c1-2-42(40,41)25-14-7-20(8-15-25)26(18-36)34-28(37)21-5-12-24(13-6-21)35-17-22(9-16-27(35)29(38)39)19-3-10-23(11-4-19)30(31,32)33/h3-8,10-15,22,26-27,36H,2,9,16-18H2,1H3,(H,34,37)(H,38,39)/t22?,26-,27-/m0/s1.

What are the key properties of (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?

(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid has a molecular weight of 604.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146298119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).