N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

C28H33F4N3O3 — CID 11376074

IUPACN-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(C(=O)N3CCCCC3)cc2F)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H33F4N3O3/c1-27(2,3)33-26(37)35-16-19(17-35)38-24(20-9-5-6-10-22(20)28(30,31)32)21-12-11-18(15-23(21)29)25(36)34-13-7-4-8-14-34/h5-6,9-12,15,19,24H,4,7-8,13-14,16-17H2,1-3H3,(H,33,37)
InChIKeyOFSKFPDEPXQBGO-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.77
Rot. Bonds5

About N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (PubChem CID 11376074) has the molecular formula C28H33F4N3O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
PubChem CID11376074
Molecular FormulaC28H33F4N3O3
Molecular Weight535.58 g/mol
Exact Mass535.25
IUPAC NameN-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(OC(c2ccc(C(=O)N3CCCCC3)cc2F)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H33F4N3O3/c1-27(2,3)33-26(37)35-16-19(17-35)38-24(20-9-5-6-10-22(20)28(30,31)32)21-12-11-18(15-23(21)29)25(36)34-13-7-4-8-14-34/h5-6,9-12,15,19,24H,4,7-8,13-14,16-17H2,1-3H3,(H,33,37)
InChIKeyOFSKFPDEPXQBGO-UHFFFAOYSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
N-butan-2-yl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11236328
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 44567377
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11167996
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492576

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide (CID 11376074) is N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(OC(c2ccc(C(=O)N3CCCCC3)cc2F)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
The InChIKey is OFSKFPDEPXQBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c1-27(2,3)33-26(37)35-16-19(17-35)38-24(20-9-5-6-10-22(20)28(30,31)32)21-12-11-18(15-23(21)29)25(36)34-13-7-4-8-14-34/h5-6,9-12,15,19,24H,4,7-8,13-14,16-17H2,1-3H3,(H,33,37).
What are the key properties of N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide?
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 5.77, 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-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 11376074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).