3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine

C32H30F3N5O — CID 66805659

IUPAC3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1
InChIInChI=1S/C32H30F3N5O/c1-20-7-10-23(19-36-20)38-27-17-29-31(18-28(27)37-22-11-15-25(41-2)16-12-22)40(30-6-4-3-5-26(30)39-29)24-13-8-21(9-14-24)32(33,34)35/h3-10,13-14,17-19,22,25,38H,11-12,15-16H2,1-2H3/b37-28+
InChIKeyWBPUWXSOZCLZPH-PNFNHJRFSA-N
MW557.62 g/mol
LogP7.45
Rot. Bonds5

About 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine

3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine (PubChem CID 66805659) has the molecular formula C32H30F3N5O and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine.

Molecular Properties

Compound Name3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
PubChem CID66805659
Molecular FormulaC32H30F3N5O
Molecular Weight557.62 g/mol
Exact Mass557.24
IUPAC Name3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1
InChIInChI=1S/C32H30F3N5O/c1-20-7-10-23(19-36-20)38-27-17-29-31(18-28(27)37-22-11-15-25(41-2)16-12-22)40(30-6-4-3-5-26(30)39-29)24-13-8-21(9-14-24)32(33,34)35/h3-10,13-14,17-19,22,25,38H,11-12,15-16H2,1-2H3/b37-28+
InChIKeyWBPUWXSOZCLZPH-PNFNHJRFSA-N
XLogP7.45
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The IUPAC name of 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine (CID 66805659) is 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine.
What is the SMILES notation for 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The canonical SMILES for 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1.
What is the InChIKey of 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The InChIKey is WBPUWXSOZCLZPH-PNFNHJRFSA-N. The full InChI is InChI=1S/C32H30F3N5O/c1-20-7-10-23(19-36-20)38-27-17-29-31(18-28(27)37-22-11-15-25(41-2)16-12-22)40(30-6-4-3-5-26(30)39-29)24-13-8-21(9-14-24)32(33,34)35/h3-10,13-14,17-19,22,25,38H,11-12,15-16H2,1-2H3/b37-28+.
What are the key properties of 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine has a molecular weight of 557.62 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycyclohexyl)imino-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine is sourced from PubChem (CID 66805659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).