2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide

C25H29F3N2O2 — CID 176712064

IUPAC2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
SMILESCc1cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc(C)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C25H29F3N2O2/c1-16-11-21(12-17(2)24(16)29-23(31)13-18-14-25(27,28)15-18)30-8-7-22(32-10-9-30)19-3-5-20(26)6-4-19/h3-6,11-12,18,22H,7-10,13-15H2,1-2H3,(H,29,31)/t22-/m0/s1
InChIKeyKVVNQBORJXZVSQ-QFIPXVFZSA-N
MW446.51 g/mol
LogP5.78
Rot. Bonds5

About 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide

2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide (PubChem CID 176712064) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
PubChem CID176712064
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
SMILESCc1cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc(C)c1NC(=O)CC1CC(F)(F)C1
InChIInChI=1S/C25H29F3N2O2/c1-16-11-21(12-17(2)24(16)29-23(31)13-18-14-25(27,28)15-18)30-8-7-22(32-10-9-30)19-3-5-20(26)6-4-19/h3-6,11-12,18,22H,7-10,13-15H2,1-2H3,(H,29,31)/t22-/m0/s1
InChIKeyKVVNQBORJXZVSQ-QFIPXVFZSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 176712115
N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738555
N-[6,8-dichloro-2-(4-fluorophenyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 177096244
2-(3,3-difluorocyclobutyl)-N-[1-[(4-fluorophenyl)methyl]-5,7-dimethyl-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 177096152
N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 177096291
N-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetamide
CID 121319959
2-(3,3-difluorocyclobutyl)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]acetamide
CID 167785519
2-(3,3-difluorocyclobutyl)-N-[2,6-dimethyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]acetamide
CID 176711146
N-[4-(7-cyclopropyl-1,4-oxazepan-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 176712174
N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738379
2-(1-bicyclo[1.1.1]pentanyl)-N-[4-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,6-dimethylphenyl]acetamide
CID 168967066

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide (CID 176712064) is 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide is Cc1cc(N2CCO[C@H](c3ccc(F)cc3)CC2)cc(C)c1NC(=O)CC1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide?
The InChIKey is KVVNQBORJXZVSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-16-11-21(12-17(2)24(16)29-23(31)13-18-14-25(27,28)15-18)30-8-7-22(32-10-9-30)19-3-5-20(26)6-4-19/h3-6,11-12,18,22H,7-10,13-15H2,1-2H3,(H,29,31)/t22-/m0/s1.
What are the key properties of 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide?
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide is sourced from PubChem (CID 176712064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).