N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H26F3N5O2 — CID 166774468

IUPACN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H26F3N5O2/c1-30(2)19-11-16(26)13(12-27-14-6-8-15(31)9-7-14)10-18(19)29-21(32)17-4-3-5-20(28-17)22(23,24)25/h3-5,10-12,14-15,31H,6-9,26H2,1-2H3,(H,29,32)/b27-12+
InChIKeyDFKUXZJIDNMPLD-KKMKTNMSSA-N
MW449.48 g/mol
LogP3.72
Rot. Bonds5

About N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166774468) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID166774468
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H26F3N5O2/c1-30(2)19-11-16(26)13(12-27-14-6-8-15(31)9-7-14)10-18(19)29-21(32)17-4-3-5-20(28-17)22(23,24)25/h3-5,10-12,14-15,31H,6-9,26H2,1-2H3,(H,29,32)/b27-12+
InChIKeyDFKUXZJIDNMPLD-KKMKTNMSSA-N
XLogP3.72
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 166774468) is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DFKUXZJIDNMPLD-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-30(2)19-11-16(26)13(12-27-14-6-8-15(31)9-7-14)10-18(19)29-21(32)17-4-3-5-20(28-17)22(23,24)25/h3-5,10-12,14-15,31H,6-9,26H2,1-2H3,(H,29,32)/b27-12+.
What are the key properties of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166774468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).