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

C21H23ClF4N2O4 — CID 118299488

IUPAC(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23ClF4N2O4/c22-14-8-4-7-11(15(14)23)9-10-13-16(19(30)31)28(18(13)29)20(32)27-17(21(24,25)26)12-5-2-1-3-6-12/h4,7-8,12-13,16-17H,1-3,5-6,9-10H2,(H,27,32)(H,30,31)/t13-,16+,17+/m1/s1
InChIKeyDSPPIVHQPSSWSS-COXVUDFISA-N
MW478.87 g/mol
LogP4.54
Rot. Bonds6

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

(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299488) has the molecular formula C21H23ClF4N2O4 and a molecular weight of 478.87 g/mol. Its IUPAC name is (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299488
Molecular FormulaC21H23ClF4N2O4
Molecular Weight478.87 g/mol
Exact Mass478.13
IUPAC Name(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23ClF4N2O4/c22-14-8-4-7-11(15(14)23)9-10-13-16(19(30)31)28(18(13)29)20(32)27-17(21(24,25)26)12-5-2-1-3-6-12/h4,7-8,12-13,16-17H,1-3,5-6,9-10H2,(H,27,32)(H,30,31)/t13-,16+,17+/m1/s1
InChIKeyDSPPIVHQPSSWSS-COXVUDFISA-N
XLogP4.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299488) is (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is DSPPIVHQPSSWSS-COXVUDFISA-N. The full InChI is InChI=1S/C21H23ClF4N2O4/c22-14-8-4-7-11(15(14)23)9-10-13-16(19(30)31)28(18(13)29)20(32)27-17(21(24,25)26)12-5-2-1-3-6-12/h4,7-8,12-13,16-17H,1-3,5-6,9-10H2,(H,27,32)(H,30,31)/t13-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 478.87 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).