4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide

C27H30F3N3O3 — CID 68607021

IUPAC4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)C3CCC(Oc4cc(C(F)(F)F)ccc4C#N)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C27H30F3N3O3/c1-17-15-33(16-18(2)35-17)23-9-7-22(8-10-23)32-26(34)19-4-11-24(12-5-19)36-25-13-21(27(28,29)30)6-3-20(25)14-31/h3,6-10,13,17-19,24H,4-5,11-12,15-16H2,1-2H3,(H,32,34)/t17-,18+,19?,24?
InChIKeyXFBXWXXATGSMIO-SZKUSEGLSA-N
MW501.55 g/mol
LogP5.77
Rot. Bonds5

About 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide

4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide (PubChem CID 68607021) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
PubChem CID68607021
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)C3CCC(Oc4cc(C(F)(F)F)ccc4C#N)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C27H30F3N3O3/c1-17-15-33(16-18(2)35-17)23-9-7-22(8-10-23)32-26(34)19-4-11-24(12-5-19)36-25-13-21(27(28,29)30)6-3-20(25)14-31/h3,6-10,13,17-19,24H,4-5,11-12,15-16H2,1-2H3,(H,32,34)/t17-,18+,19?,24?
InChIKeyXFBXWXXATGSMIO-SZKUSEGLSA-N
XLogP5.77
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide (CID 68607021) is 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)C3CCC(Oc4cc(C(F)(F)F)ccc4C#N)CC3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is XFBXWXXATGSMIO-SZKUSEGLSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-17-15-33(16-18(2)35-17)23-9-7-22(8-10-23)32-26(34)19-4-11-24(12-5-19)36-25-13-21(27(28,29)30)6-3-20(25)14-31/h3,6-10,13,17-19,24H,4-5,11-12,15-16H2,1-2H3,(H,32,34)/t17-,18+,19?,24?.
What are the key properties of 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide?
4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-(trifluoromethyl)phenoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 68607021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).