N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

C27H35FN2O2 — CID 100673262

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCCCC1
InChIInChI=1S/C27H35FN2O2/c28-25-11-5-4-10-24(25)27(16-6-3-7-17-27)26(31)29-22-12-14-23(15-13-22)32-21-20-30-18-8-1-2-9-19-30/h4-5,10-15H,1-3,6-9,16-21H2,(H,29,31)
InChIKeyYXMMQJMSDJDEOT-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.92
Rot. Bonds7

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 100673262) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID100673262
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCCCC1
InChIInChI=1S/C27H35FN2O2/c28-25-11-5-4-10-24(25)27(16-6-3-7-17-27)26(31)29-22-12-14-23(15-13-22)32-21-20-30-18-8-1-2-9-19-30/h4-5,10-15H,1-3,6-9,16-21H2,(H,29,31)
InChIKeyYXMMQJMSDJDEOT-UHFFFAOYSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673240
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
1-(2-fluorophenyl)-N-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 100663159
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673292
1-(2-fluorophenyl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100672872
4-(2-fluorophenyl)-N-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethoxy]phenyl]oxane-4-carboxamide
CID 100682604
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669431

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (CID 100673262) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2F)CCCCC1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is YXMMQJMSDJDEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2/c28-25-11-5-4-10-24(25)27(16-6-3-7-17-27)26(31)29-22-12-14-23(15-13-22)32-21-20-30-18-8-1-2-9-19-30/h4-5,10-15H,1-3,6-9,16-21H2,(H,29,31).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100673262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).