(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid

C20H23F3N2O5 — CID 146691751

IUPAC(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)14(12-4-2-1-3-5-12)10-16(27)25-17(19(29)30)13(18(25)28)8-11-6-7-24-15(26)9-11/h6-7,9,12-14,17H,1-5,8,10H2,(H,24,26)(H,29,30)/t13-,14+,17+/m1/s1
InChIKeyQITIWEKWKHEZPI-KEYYUXOJSA-N
MW428.41 g/mol
LogP2.50
Rot. Bonds6

About (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid

(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid (PubChem CID 146691751) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
PubChem CID146691751
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)14(12-4-2-1-3-5-12)10-16(27)25-17(19(29)30)13(18(25)28)8-11-6-7-24-15(26)9-11/h6-7,9,12-14,17H,1-5,8,10H2,(H,24,26)(H,29,30)/t13-,14+,17+/m1/s1
InChIKeyQITIWEKWKHEZPI-KEYYUXOJSA-N
XLogP2.50
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118299674
(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118303503
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
CID 123296209
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid
CID 123387545
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
CID 123677678
3-[2-(4-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123898654
3-[2-(4-Chloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123960577
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 124004878
(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 126555155
(2S,3R)-3-(2-cyclohexa-1,5-dien-1-ylethyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 138546228
(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
(3R)-1-carbamoyl-3-(1,2-dihydropyridin-4-ylmethyl)-4-oxoazetidine-2-carboxylic acid;ethane;2,2,2-trifluoroethylcyclohexane
CID 144899751

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid (CID 146691751) is (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The InChIKey is QITIWEKWKHEZPI-KEYYUXOJSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c21-20(22,23)14(12-4-2-1-3-5-12)10-16(27)25-17(19(29)30)13(18(25)28)8-11-6-7-24-15(26)9-11/h6-7,9,12-14,17H,1-5,8,10H2,(H,24,26)(H,29,30)/t13-,14+,17+/m1/s1.
What are the key properties of (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 146691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).