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

C19H23ClF3N3O4 — CID 144899748

IUPAC(2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CC2=CNCC(Cl)=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H23ClF3N3O4/c20-12-6-10(8-24-9-12)7-13-14(17(28)29)26(16(13)27)18(30)25-15(19(21,22)23)11-4-2-1-3-5-11/h6,8,11,13-15,24H,1-5,7,9H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1
InChIKeyILKQGCXMMBEODQ-ILXRZTDVSA-N
MW449.86 g/mol
LogP3.12
Rot. Bonds5

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

(2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899748) has the molecular formula C19H23ClF3N3O4 and a molecular weight of 449.86 g/mol. Its IUPAC name is (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899748
Molecular FormulaC19H23ClF3N3O4
Molecular Weight449.86 g/mol
Exact Mass449.13
IUPAC Name(2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CC2=CNCC(Cl)=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H23ClF3N3O4/c20-12-6-10(8-24-9-12)7-13-14(17(28)29)26(16(13)27)18(30)25-15(19(21,22)23)11-4-2-1-3-5-11/h6,8,11,13-15,24H,1-5,7,9H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1
InChIKeyILKQGCXMMBEODQ-ILXRZTDVSA-N
XLogP3.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-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-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 144899748) is (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CC2=CNCC(Cl)=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ILKQGCXMMBEODQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H23ClF3N3O4/c20-12-6-10(8-24-9-12)7-13-14(17(28)29)26(16(13)27)18(30)25-15(19(21,22)23)11-4-2-1-3-5-11/h6,8,11,13-15,24H,1-5,7,9H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 449.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3-chloro-1,2-dihydropyridin-5-yl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).