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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Related Compounds

N-tert-butyl-3-[[4-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902398
N-tert-butyl-3-[[4-(2-thiophen-2-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68903786
N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68906068
N-tert-butyl-3-[[3-[4-(2-phenylethenyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68905957
N-tert-butyl-3-[[3-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 87618201
N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139351
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139509
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596

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).