N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide

C24H27F5N2O3 — CID 176712115

IUPACN-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc1OC(F)(F)F
InChIInChI=1S/C24H27F5N2O3/c1-23(2,3)14-21(32)30-22-18(26)12-17(13-20(22)34-24(27,28)29)31-9-8-19(33-11-10-31)15-4-6-16(25)7-5-15/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,30,32)/t19-/m0/s1
InChIKeyBRUDUKWXLFPLCD-IBGZPJMESA-N
MW486.48 g/mol
LogP6.21
Rot. Bonds5

About N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide

N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide (PubChem CID 176712115) has the molecular formula C24H27F5N2O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
PubChem CID176712115
Molecular FormulaC24H27F5N2O3
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC NameN-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc1OC(F)(F)F
InChIInChI=1S/C24H27F5N2O3/c1-23(2,3)14-21(32)30-22-18(26)12-17(13-20(22)34-24(27,28)29)31-9-8-19(33-11-10-31)15-4-6-16(25)7-5-15/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,30,32)/t19-/m0/s1
InChIKeyBRUDUKWXLFPLCD-IBGZPJMESA-N
XLogP6.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
CID 176712136
N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide
CID 176712126
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
CID 176712064
N-[4-(7-cyclopropyl-1,4-oxazepan-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 176712174
N-[2-fluoro-6-methyl-4-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
CID 176712161
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36737398
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 42888495
N-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 71839103
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
CID 66705835
(2R)-4-tert-butyl-2-(4-fluorophenyl)morpholine
CID 67354572

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide (CID 176712115) is N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(F)cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc1OC(F)(F)F.
What is the InChIKey of N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide?
The InChIKey is BRUDUKWXLFPLCD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27F5N2O3/c1-23(2,3)14-21(32)30-22-18(26)12-17(13-20(22)34-24(27,28)29)31-9-8-19(33-11-10-31)15-4-6-16(25)7-5-15/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,30,32)/t19-/m0/s1.
What are the key properties of N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide?
N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide has a molecular weight of 486.48 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176712115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).