N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

C25H32FNO2 — CID 100674689

IUPACN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1C
InChIInChI=1S/C25H32FNO2/c1-5-19(4)29-23-17(2)15-22(16-18(23)3)27-24(28)25(13-7-6-8-14-25)20-9-11-21(26)12-10-20/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,27,28)/t19-/m1/s1
InChIKeyVAEXHVGLFMFARX-LJQANCHMSA-N
MW397.53 g/mol
LogP6.46
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 100674689) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID100674689
Molecular FormulaC25H32FNO2
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1C
InChIInChI=1S/C25H32FNO2/c1-5-19(4)29-23-17(2)15-22(16-18(23)3)27-24(28)25(13-7-6-8-14-25)20-9-11-21(26)12-10-20/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,27,28)/t19-/m1/s1
InChIKeyVAEXHVGLFMFARX-LJQANCHMSA-N
XLogP6.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674701
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683990
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 133188311
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673683
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-methoxycyclohexane-1-carboxamide
CID 100704236
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100665172
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide
CID 100731598
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939
N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 100658755
1-(4-fluorophenyl)-N-[3-methyl-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100674556
N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycyclopentane-1-carboxamide
CID 100730131

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 100674689) is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)cc1C.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is VAEXHVGLFMFARX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FNO2/c1-5-19(4)29-23-17(2)15-22(16-18(23)3)27-24(28)25(13-7-6-8-14-25)20-9-11-21(26)12-10-20/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,27,28)/t19-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100674689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).