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

C27H34F3N3O3 — CID 68906068

IUPACN-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3CN3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C27H34F3N3O3/c1-26(2,3)31-25(34)33-16-22(17-33)36-18-21-9-8-19(14-24(21)27(28,29)30)23-7-5-4-6-20(23)15-32-10-12-35-13-11-32/h4-9,14,22H,10-13,15-18H2,1-3H3,(H,31,34)
InChIKeySLNOPIHDSHLGQO-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.91
Rot. Bonds6

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

N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 68906068) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID68906068
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC NameN-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3CN3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C27H34F3N3O3/c1-26(2,3)31-25(34)33-16-22(17-33)36-18-21-9-8-19(14-24(21)27(28,29)30)23-7-5-4-6-20(23)15-32-10-12-35-13-11-32/h4-9,14,22H,10-13,15-18H2,1-3H3,(H,31,34)
InChIKeySLNOPIHDSHLGQO-UHFFFAOYSA-N
XLogP4.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-[[4-(2-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902395
N-tert-butyl-3-[[4-(4-pyridin-3-ylphenyl)-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 68902398
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
1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 155814929
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
N-[(1R)-1-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]ethyl]acetamide
CID 97455580
N-tert-butyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
CID 130228720
ethane;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 144816585
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 68906068) is N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OCc2ccc(-c3ccccc3CN3CCOCC3)cc2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is SLNOPIHDSHLGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-26(2,3)31-25(34)33-16-22(17-33)36-18-21-9-8-19(14-24(21)27(28,29)30)23-7-5-4-6-20(23)15-32-10-12-35-13-11-32/h4-9,14,22H,10-13,15-18H2,1-3H3,(H,31,34).
What are the key properties of N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-[2-(morpholin-4-ylmethyl)phenyl]-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 68906068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).