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

C22H26ClF3N2O4 — CID 118299454

IUPAC(2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H26ClF3N2O4/c1-12-7-10-16(23)14(11-12)8-9-15-17(20(30)31)28(19(15)29)21(32)27-18(22(24,25)26)13-5-3-2-4-6-13/h7,10-11,13,15,17-18H,2-6,8-9H2,1H3,(H,27,32)(H,30,31)/t15-,17+,18+/m1/s1
InChIKeyNXBAZZOOCMBJLE-NJAFHUGGSA-N
MW474.91 g/mol
LogP4.71
Rot. Bonds6

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

(2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299454) has the molecular formula C22H26ClF3N2O4 and a molecular weight of 474.91 g/mol. Its IUPAC name is (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299454
Molecular FormulaC22H26ClF3N2O4
Molecular Weight474.91 g/mol
Exact Mass474.15
IUPAC Name(2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H26ClF3N2O4/c1-12-7-10-16(23)14(11-12)8-9-15-17(20(30)31)28(19(15)29)21(32)27-18(22(24,25)26)13-5-3-2-4-6-13/h7,10-11,13,15,17-18H,2-6,8-9H2,1H3,(H,27,32)(H,30,31)/t15-,17+,18+/m1/s1
InChIKeyNXBAZZOOCMBJLE-NJAFHUGGSA-N
XLogP4.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299454) is (2S,3R)-3-[2-(2-chloro-5-methylphenyl)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-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is Cc1ccc(Cl)c(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.
What is the InChIKey of (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NXBAZZOOCMBJLE-NJAFHUGGSA-N. The full InChI is InChI=1S/C22H26ClF3N2O4/c1-12-7-10-16(23)14(11-12)8-9-15-17(20(30)31)28(19(15)29)21(32)27-18(22(24,25)26)13-5-3-2-4-6-13/h7,10-11,13,15,17-18H,2-6,8-9H2,1H3,(H,27,32)(H,30,31)/t15-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 474.91 g/mol, XLogP of 4.71, 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-(2-chloro-5-methylphenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).