1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine

C27H36F3NO — CID 141401078

IUPAC1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
SMILESCCC1CCC(Oc2ccc3ccc([C@@H](CC)N4CCCCC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H36F3NO/c1-3-19-8-13-22(14-9-19)32-25-15-12-20-10-11-21(18-23(20)26(25)27(28,29)30)24(4-2)31-16-6-5-7-17-31/h10-12,15,18-19,22,24H,3-9,13-14,16-17H2,1-2H3/t19?,22?,24-/m1/s1
InChIKeySXFQYTIDTZHVNK-MXJXRJBTSA-N
MW447.59 g/mol
LogP8.14
Rot. Bonds6

About 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine

1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine (PubChem CID 141401078) has the molecular formula C27H36F3NO and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine.

Molecular Properties

Compound Name1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
PubChem CID141401078
Molecular FormulaC27H36F3NO
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
SMILESCCC1CCC(Oc2ccc3ccc([C@@H](CC)N4CCCCC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H36F3NO/c1-3-19-8-13-22(14-9-19)32-25-15-12-20-10-11-21(18-23(20)26(25)27(28,29)30)24(4-2)31-16-6-5-7-17-31/h10-12,15,18-19,22,24H,3-9,13-14,16-17H2,1-2H3/t19?,22?,24-/m1/s1
InChIKeySXFQYTIDTZHVNK-MXJXRJBTSA-N
XLogP8.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine?
The IUPAC name of 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine (CID 141401078) is 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine.
What is the SMILES notation for 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine?
The canonical SMILES for 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine is CCC1CCC(Oc2ccc3ccc([C@@H](CC)N4CCCCC4)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine?
The InChIKey is SXFQYTIDTZHVNK-MXJXRJBTSA-N. The full InChI is InChI=1S/C27H36F3NO/c1-3-19-8-13-22(14-9-19)32-25-15-12-20-10-11-21(18-23(20)26(25)27(28,29)30)24(4-2)31-16-6-5-7-17-31/h10-12,15,18-19,22,24H,3-9,13-14,16-17H2,1-2H3/t19?,22?,24-/m1/s1.
What are the key properties of 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine?
1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine has a molecular weight of 447.59 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine is sourced from PubChem (CID 141401078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).