3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide

C26H24ClF3N2O2 — CID 11306353

IUPAC3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C26H24ClF3N2O2/c1-17(18-7-3-2-4-8-18)31-25(33)32-15-21(16-32)34-24(19-11-13-20(27)14-12-19)22-9-5-6-10-23(22)26(28,29)30/h2-14,17,21,24H,15-16H2,1H3,(H,31,33)/t17-,24?/m0/s1
InChIKeyNIHKEECPBZMVNP-KEJDIYNNSA-N
MW488.94 g/mol
LogP6.62
Rot. Bonds6

About 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide

3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide (PubChem CID 11306353) has the molecular formula C26H24ClF3N2O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
PubChem CID11306353
Molecular FormulaC26H24ClF3N2O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C26H24ClF3N2O2/c1-17(18-7-3-2-4-8-18)31-25(33)32-15-21(16-32)34-24(19-11-13-20(27)14-12-19)22-9-5-6-10-23(22)26(28,29)30/h2-14,17,21,24H,15-16H2,1H3,(H,31,33)/t17-,24?/m0/s1
InChIKeyNIHKEECPBZMVNP-KEJDIYNNSA-N
XLogP6.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide (CID 11306353) is 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide is C[C@H](NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide?
The InChIKey is NIHKEECPBZMVNP-KEJDIYNNSA-N. The full InChI is InChI=1S/C26H24ClF3N2O2/c1-17(18-7-3-2-4-8-18)31-25(33)32-15-21(16-32)34-24(19-11-13-20(27)14-12-19)22-9-5-6-10-23(22)26(28,29)30/h2-14,17,21,24H,15-16H2,1H3,(H,31,33)/t17-,24?/m0/s1.
What are the key properties of 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide?
3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide is sourced from PubChem (CID 11306353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).