4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide

C21H30ClFN2O2 — CID 153338612

IUPAC4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C21H30ClFN2O2/c1-24-20(26)21(9-12-27-13-10-21)25-11-8-15-2-4-16(5-3-15)18-7-6-17(23)14-19(18)22/h6-7,14-16,25H,2-5,8-13H2,1H3,(H,24,26)
InChIKeyXELNBRFJTRPWTO-UHFFFAOYSA-N
MW396.93 g/mol
LogP4.03
Rot. Bonds6

About 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide

4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide (PubChem CID 153338612) has the molecular formula C21H30ClFN2O2 and a molecular weight of 396.93 g/mol. Its IUPAC name is 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
PubChem CID153338612
Molecular FormulaC21H30ClFN2O2
Molecular Weight396.93 g/mol
Exact Mass396.20
IUPAC Name4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C21H30ClFN2O2/c1-24-20(26)21(9-12-27-13-10-21)25-11-8-15-2-4-16(5-3-15)18-7-6-17(23)14-19(18)22/h6-7,14-16,25H,2-5,8-13H2,1H3,(H,24,26)
InChIKeyXELNBRFJTRPWTO-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338427
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338550
4-[2-[4-(2,4,6-Trifluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 152538936
3-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]oxolane-3-carboxamide
CID 153338434
4-[2-[4-(2,4-Difluoro-6-methylphenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338446
4-[2-[4-(2-Chloro-3-fluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338454
N-[2-[4-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 153338462
4-[2-[4-(2,4-Difluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338463
N-[2-[4-(2-chloro-5-fluorophenyl)cyclohexyl]ethyl]-4-(methoxymethyl)oxan-4-amine
CID 153338477
4-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]-4-(methoxymethyl)piperidin-2-one
CID 153338480
3-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]oxane-3-carboxamide
CID 153338482
N-ethyl-4-[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338514

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The IUPAC name of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide (CID 153338612) is 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide is CNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1.
What is the InChIKey of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The InChIKey is XELNBRFJTRPWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O2/c1-24-20(26)21(9-12-27-13-10-21)25-11-8-15-2-4-16(5-3-15)18-7-6-17(23)14-19(18)22/h6-7,14-16,25H,2-5,8-13H2,1H3,(H,24,26).
What are the key properties of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide has a molecular weight of 396.93 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 153338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).