N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C27H28F3N3O2 — CID 68902395

IUPACN-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccnc3)cc2C(F)(F)F)C1
InChIInChI=1S/C27H28F3N3O2/c1-26(2,3)32-25(34)33-15-21(16-33)35-17-20-11-10-18(13-24(20)27(28,29)30)22-8-4-5-9-23(22)19-7-6-12-31-14-19/h4-14,21H,15-17H2,1-3H3,(H,32,34)
InChIKeyZJRHQRAFUOYNCS-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.14
Rot. Bonds5

About N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 68902395) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID68902395
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC NameN-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccnc3)cc2C(F)(F)F)C1
InChIInChI=1S/C27H28F3N3O2/c1-26(2,3)32-25(34)33-15-21(16-33)35-17-20-11-10-18(13-24(20)27(28,29)30)22-8-4-5-9-23(22)19-7-6-12-31-14-19/h4-14,21H,15-17H2,1-3H3,(H,32,34)
InChIKeyZJRHQRAFUOYNCS-UHFFFAOYSA-N
XLogP6.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 68902395) is N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3-c3cccnc3)cc2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is ZJRHQRAFUOYNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-26(2,3)32-25(34)33-15-21(16-33)35-17-20-11-10-18(13-24(20)27(28,29)30)22-8-4-5-9-23(22)19-7-6-12-31-14-19/h4-14,21H,15-17H2,1-3H3,(H,32,34).
What are the key properties of N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 68902395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).