1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid

C27H30F4N2O3 — CID 72803619

IUPAC1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C27H30F4N2O3/c1-17(20-8-9-21(25(28)12-20)13-33-14-22(15-33)26(34)35)32-36-16-18-7-10-23(19-5-3-2-4-6-19)24(11-18)27(29,30)31/h7-12,19,22H,2-6,13-16H2,1H3,(H,34,35)
InChIKeyDCOLWTCXKAPHTJ-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.35
Rot. Bonds8

About 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 72803619) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID72803619
Molecular FormulaC27H30F4N2O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C27H30F4N2O3/c1-17(20-8-9-21(25(28)12-20)13-33-14-22(15-33)26(34)35)32-36-16-18-7-10-23(19-5-3-2-4-6-19)24(11-18)27(29,30)31/h7-12,19,22H,2-6,13-16H2,1H3,(H,34,35)
InChIKeyDCOLWTCXKAPHTJ-UHFFFAOYSA-N
XLogP6.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 72803619) is 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is CC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DCOLWTCXKAPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c1-17(20-8-9-21(25(28)12-20)13-33-14-22(15-33)26(34)35)32-36-16-18-7-10-23(19-5-3-2-4-6-19)24(11-18)27(29,30)31/h7-12,19,22H,2-6,13-16H2,1H3,(H,34,35).
What are the key properties of 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 72803619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).