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

C22H27F3N2O4 — CID 118299491

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1cccc(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H27F3N2O4/c1-13-6-5-7-14(12-13)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)15-8-3-2-4-9-15/h5-7,12,15-18H,2-4,8-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyPUSMRNUEFQTVKG-SQNIBIBYSA-N
MW440.46 g/mol
LogP4.06
Rot. Bonds6

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

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299491) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299491
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCc1cccc(CC[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C22H27F3N2O4/c1-13-6-5-7-14(12-13)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)15-8-3-2-4-9-15/h5-7,12,15-18H,2-4,8-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1
InChIKeyPUSMRNUEFQTVKG-SQNIBIBYSA-N
XLogP4.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 118299491) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)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-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is Cc1cccc(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)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is PUSMRNUEFQTVKG-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-13-6-5-7-14(12-13)10-11-16-17(20(29)30)27(19(16)28)21(31)26-18(22(23,24)25)15-8-3-2-4-9-15/h5-7,12,15-18H,2-4,8-11H2,1H3,(H,26,31)(H,29,30)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 4.06, 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-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).