ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one

C21H25F3N2O2 — CID 176922732

IUPACethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one
SMILESCC.COc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCC(=O)CC1
InChIInChI=1S/C19H19F3N2O2.C2H6/c1-26-18-10-11-23-12-17(18)24(15-6-8-16(25)9-7-15)14-4-2-13(3-5-14)19(20,21)22;1-2/h2-5,10-12,15H,6-9H2,1H3;1-2H3
InChIKeyPVJRIZCINWDSRI-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.78
Rot. Bonds4

About ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one

ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one (PubChem CID 176922732) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one.

Molecular Properties

Compound Nameethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one
PubChem CID176922732
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nameethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one
SMILESCC.COc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCC(=O)CC1
InChIInChI=1S/C19H19F3N2O2.C2H6/c1-26-18-10-11-23-12-17(18)24(15-6-8-16(25)9-7-15)14-4-2-13(3-5-14)19(20,21)22;1-2/h2-5,10-12,15H,6-9H2,1H3;1-2H3
InChIKeyPVJRIZCINWDSRI-UHFFFAOYSA-N
XLogP5.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one?
The IUPAC name of ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one (CID 176922732) is ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one.
What is the SMILES notation for ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one?
The canonical SMILES for ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one is CC.COc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCC(=O)CC1.
What is the InChIKey of ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one?
The InChIKey is PVJRIZCINWDSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2.C2H6/c1-26-18-10-11-23-12-17(18)24(15-6-8-16(25)9-7-15)14-4-2-13(3-5-14)19(20,21)22;1-2/h2-5,10-12,15H,6-9H2,1H3;1-2H3.
What are the key properties of ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one?
ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one has a molecular weight of 394.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]cyclohexan-1-one is sourced from PubChem (CID 176922732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).