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

C19H22F3N3O5 — CID 126555155

IUPAC(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5/c20-19(21,22)15(11-4-2-1-3-5-11)24-18(30)25-14(17(28)29)12(16(25)27)8-10-6-7-23-13(26)9-10/h6-7,9,11-12,14-15H,1-5,8H2,(H,23,26)(H,24,30)(H,28,29)/t12?,14-,15-/m0/s1
InChIKeyLTIVEDURSZECPB-ZRNAQANOSA-N
MW429.40 g/mol
LogP2.05
Rot. Bonds5

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

(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid (PubChem CID 126555155) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
PubChem CID126555155
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5/c20-19(21,22)15(11-4-2-1-3-5-11)24-18(30)25-14(17(28)29)12(16(25)27)8-10-6-7-23-13(26)9-10/h6-7,9,11-12,14-15H,1-5,8H2,(H,23,26)(H,24,30)(H,28,29)/t12?,14-,15-/m0/s1
InChIKeyLTIVEDURSZECPB-ZRNAQANOSA-N
XLogP2.05
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (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) is (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1C(Cc2cc[nH]c(=O)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
The InChIKey is LTIVEDURSZECPB-ZRNAQANOSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c20-19(21,22)15(11-4-2-1-3-5-11)24-18(30)25-14(17(28)29)12(16(25)27)8-10-6-7-23-13(26)9-10/h6-7,9,11-12,14-15H,1-5,8H2,(H,23,26)(H,24,30)(H,28,29)/t12?,14-,15-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid?
(2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 126555155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).