N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide

C25H26F3N5O3 — CID 169195178

IUPACN-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(C=O)CC4)nc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3/c26-25(27,28)22-11-21(4-1-17(22)12-29)36-20-5-2-19(3-6-20)32-23(35)18-13-30-24(31-14-18)33-9-7-16(15-34)8-10-33/h1,4,11,13-16,19-20H,2-3,5-10H2,(H,32,35)
InChIKeySBFGSDVTGRURFN-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.90
Rot. Bonds6

About N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide

N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 169195178) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID169195178
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC NameN-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(C=O)CC4)nc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3/c26-25(27,28)22-11-21(4-1-17(22)12-29)36-20-5-2-19(3-6-20)32-23(35)18-13-30-24(31-14-18)33-9-7-16(15-34)8-10-33/h1,4,11,13-16,19-20H,2-3,5-10H2,(H,32,35)
InChIKeySBFGSDVTGRURFN-UHFFFAOYSA-N
XLogP3.90
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 169195178) is N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(C=O)CC4)nc3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is SBFGSDVTGRURFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c26-25(27,28)22-11-21(4-1-17(22)12-29)36-20-5-2-19(3-6-20)32-23(35)18-13-30-24(31-14-18)33-9-7-16(15-34)8-10-33/h1,4,11,13-16,19-20H,2-3,5-10H2,(H,32,35).
What are the key properties of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide?
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 169195178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).