1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid

C21H25Cl2F3N2O4 — CID 123759054

IUPAC1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCC2CC(Cl)=CC=C2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H25Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9,11-12,14,16-17H,1-6,8,10H2,(H,27,32)(H,30,31)
InChIKeyZHKNBJXWQPTGME-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.16
Rot. Bonds6

About 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123759054) has the molecular formula C21H25Cl2F3N2O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123759054
Molecular FormulaC21H25Cl2F3N2O4
Molecular Weight497.34 g/mol
Exact Mass496.11
IUPAC Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCC2CC(Cl)=CC=C2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H25Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9,11-12,14,16-17H,1-6,8,10H2,(H,27,32)(H,30,31)
InChIKeyZHKNBJXWQPTGME-UHFFFAOYSA-N
XLogP5.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 123759054) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(CCC2CC(Cl)=CC=C2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZHKNBJXWQPTGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2F3N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9,11-12,14,16-17H,1-6,8,10H2,(H,27,32)(H,30,31).
What are the key properties of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 497.34 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123759054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).