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

C19H21ClF3N3O4 — CID 118299786

IUPAC(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cncc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H21ClF3N3O4/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/h6,8-9,11,13-15H,1-5,7H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1
InChIKeySFYMQTSVXXYJAT-ILXRZTDVSA-N
MW447.84 g/mol
LogP3.41
Rot. Bonds5

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

(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299786) has the molecular formula C19H21ClF3N3O4 and a molecular weight of 447.84 g/mol. Its IUPAC name is (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299786
Molecular FormulaC19H21ClF3N3O4
Molecular Weight447.84 g/mol
Exact Mass447.12
IUPAC Name(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cncc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H21ClF3N3O4/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/h6,8-9,11,13-15H,1-5,7H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1
InChIKeySFYMQTSVXXYJAT-ILXRZTDVSA-N
XLogP3.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299786) is (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cc2cncc(Cl)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SFYMQTSVXXYJAT-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H21ClF3N3O4/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/h6,8-9,11,13-15H,1-5,7H2,(H,25,30)(H,28,29)/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 447.84 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).