N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

C24H27FN2O2 — CID 100746032

IUPACN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)c(C#N)c1
InChIInChI=1S/C24H27FN2O2/c1-3-17(2)29-19-11-12-22(18(15-19)16-26)27-23(28)24(13-7-4-8-14-24)20-9-5-6-10-21(20)25/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyBXFSFNGYKUAZHG-QGZVFWFLSA-N
MW394.49 g/mol
LogP5.72
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 100746032) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID100746032
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)c(C#N)c1
InChIInChI=1S/C24H27FN2O2/c1-3-17(2)29-19-11-12-22(18(15-19)16-26)27-23(28)24(13-7-4-8-14-24)20-9-5-6-10-21(20)25/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyBXFSFNGYKUAZHG-QGZVFWFLSA-N
XLogP5.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-propan-2-yloxyphenyl)-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746020
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745430
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
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-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763184
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743914
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125060739
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182
N-(4-butoxy-3-cyanophenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100720957
N-(2-cyano-4-methoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100721529

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (CID 100746032) is N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccccc3F)CCCCC2)c(C#N)c1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is BXFSFNGYKUAZHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-3-17(2)29-19-11-12-22(18(15-19)16-26)27-23(28)24(13-7-4-8-14-24)20-9-5-6-10-21(20)25/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100746032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).