(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

C21H23Cl2F3N2O4 — CID 118299471

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9-11,14,16-17H,1-6,8H2,(H,27,32)(H,30,31)/t14-,16+,17+/m1/s1
InChIKeySDCRIGQFVMEQEO-PVAVHDDUSA-N
MW495.33 g/mol
LogP5.06
Rot. Bonds6

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299471) has the molecular formula C21H23Cl2F3N2O4 and a molecular weight of 495.33 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299471
Molecular FormulaC21H23Cl2F3N2O4
Molecular Weight495.33 g/mol
Exact Mass494.10
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9-11,14,16-17H,1-6,8H2,(H,27,32)(H,30,31)/t14-,16+,17+/m1/s1
InChIKeySDCRIGQFVMEQEO-PVAVHDDUSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 118299471) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SDCRIGQFVMEQEO-PVAVHDDUSA-N. The full InChI is InChI=1S/C21H23Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9-11,14,16-17H,1-6,8H2,(H,27,32)(H,30,31)/t14-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 495.33 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).