N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide

C26H25F3N4O2S — CID 70692211

IUPACN-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H25F3N4O2S/c27-26(28,29)17-5-4-8-20(15-17)33-25(36)32-19-9-11-21(12-10-19)35-22-13-14-30-23(16-22)24(34)31-18-6-2-1-3-7-18/h4-5,8-16,18H,1-3,6-7H2,(H,31,34)(H2,32,33,36)
InChIKeyNPQDBYFHQVYOMF-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.76
Rot. Bonds6

About N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide

N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 70692211) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide
PubChem CID70692211
Molecular FormulaC26H25F3N4O2S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC NameN-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H25F3N4O2S/c27-26(28,29)17-5-4-8-20(15-17)33-25(36)32-19-9-11-21(12-10-19)35-22-13-14-30-23(16-22)24(34)31-18-6-2-1-3-7-18/h4-5,8-16,18H,1-3,6-7H2,(H,31,34)(H2,32,33,36)
InChIKeyNPQDBYFHQVYOMF-UHFFFAOYSA-N
XLogP6.76
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide (CID 70692211) is N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide is O=C(NC1CCCCC1)c1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is NPQDBYFHQVYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c27-26(28,29)17-5-4-8-20(15-17)33-25(36)32-19-9-11-21(12-10-19)35-22-13-14-30-23(16-22)24(34)31-18-6-2-1-3-7-18/h4-5,8-16,18H,1-3,6-7H2,(H,31,34)(H2,32,33,36).
What are the key properties of N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide?
N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 6.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 70692211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).