ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol

C25H33F3N2O2 — CID 177313998

IUPACethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol
SMILESCC.[H]/N=C(\c1ccc2cc(OC(F)(F)F)ccc2c1)C1CCCN(C2CCC(O)CC2)C1
InChIInChI=1S/C23H27F3N2O2.C2H6/c24-23(25,26)30-21-10-5-15-12-17(4-3-16(15)13-21)22(27)18-2-1-11-28(14-18)19-6-8-20(29)9-7-19;1-2/h3-5,10,12-13,18-20,27,29H,1-2,6-9,11,14H2;1-2H3/b27-22+;
InChIKeyPVDBNXWDWSJYJI-NYUAYZFWSA-N
MW450.55 g/mol
LogP6.15
Rot. Bonds4

About ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol

ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol (PubChem CID 177313998) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol
PubChem CID177313998
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Nameethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol
SMILESCC.[H]/N=C(\c1ccc2cc(OC(F)(F)F)ccc2c1)C1CCCN(C2CCC(O)CC2)C1
InChIInChI=1S/C23H27F3N2O2.C2H6/c24-23(25,26)30-21-10-5-15-12-17(4-3-16(15)13-21)22(27)18-2-1-11-28(14-18)19-6-8-20(29)9-7-19;1-2/h3-5,10,12-13,18-20,27,29H,1-2,6-9,11,14H2;1-2H3/b27-22+;
InChIKeyPVDBNXWDWSJYJI-NYUAYZFWSA-N
XLogP6.15
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;[1-(4-methoxycyclohexyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanimine
CID 177313994
6-[1-(4-hydroxycyclohexyl)piperidine-3-carboximidoyl]-1H-quinolin-2-one
CID 177314010
3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79924076
(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
CID 172914172
einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
CID 177313902
4-[3-[(E)-N-(methoxymethyl)-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
CID 177314051
piperidin-3-yl-[6-(trifluoromethoxy)naphthalen-2-yl]methanone
CID 177314079
ethane;4-[2-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]ethyl]benzamide;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-(2-phenylethyl)piperidin-3-yl]methanimine;(6-methoxynaphthalen-2-yl)-[1-(2-phenylethyl)piperidin-3-yl]methanimine
CID 177314113
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
(E)-1-[1-(4-ethoxycyclohexyl)piperidin-3-yl]-N-(methoxymethyl)-1-(6-methoxynaphthalen-2-yl)methanimine
CID 177314104
1-[3-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 58973484
ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314116

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol (CID 177313998) is ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol is CC.[H]/N=C(\c1ccc2cc(OC(F)(F)F)ccc2c1)C1CCCN(C2CCC(O)CC2)C1.
What is the InChIKey of ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is PVDBNXWDWSJYJI-NYUAYZFWSA-N. The full InChI is InChI=1S/C23H27F3N2O2.C2H6/c24-23(25,26)30-21-10-5-15-12-17(4-3-16(15)13-21)22(27)18-2-1-11-28(14-18)19-6-8-20(29)9-7-19;1-2/h3-5,10,12-13,18-20,27,29H,1-2,6-9,11,14H2;1-2H3/b27-22+;.
What are the key properties of ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol?
ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 450.55 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-[6-(trifluoromethoxy)naphthalene-2-carboximidoyl]piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 177313998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).