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

C32H30F3N5O2 — CID 66805582

IUPAC3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1
InChIInChI=1S/C32H30F3N5O2/c1-20-25(7-5-17-36-20)38-27-18-29-31(19-28(27)37-21-9-13-23(41-2)14-10-21)40(30-8-4-3-6-26(30)39-29)22-11-15-24(16-12-22)42-32(33,34)35/h3-8,11-12,15-19,21,23,38H,9-10,13-14H2,1-2H3/b37-28+
InChIKeyIRNNUOUFMJWIAT-PNFNHJRFSA-N
MW573.62 g/mol
LogP7.33
Rot. Bonds6

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

3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (PubChem CID 66805582) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

Molecular Properties

Compound Name3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
PubChem CID66805582
Molecular FormulaC32H30F3N5O2
Molecular Weight573.62 g/mol
Exact Mass573.24
IUPAC Name3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1
InChIInChI=1S/C32H30F3N5O2/c1-20-25(7-5-17-36-20)38-27-18-29-31(19-28(27)37-21-9-13-23(41-2)14-10-21)40(30-8-4-3-6-26(30)39-29)22-11-15-24(16-12-22)42-32(33,34)35/h3-8,11-12,15-19,21,23,38H,9-10,13-14H2,1-2H3/b37-28+
InChIKeyIRNNUOUFMJWIAT-PNFNHJRFSA-N
XLogP7.33
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The IUPAC name of 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (CID 66805582) is 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.
What is the SMILES notation for 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The canonical SMILES for 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1.
What is the InChIKey of 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The InChIKey is IRNNUOUFMJWIAT-PNFNHJRFSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c1-20-25(7-5-17-36-20)38-27-18-29-31(19-28(27)37-21-9-13-23(41-2)14-10-21)40(30-8-4-3-6-26(30)39-29)22-11-15-24(16-12-22)42-32(33,34)35/h3-8,11-12,15-19,21,23,38H,9-10,13-14H2,1-2H3/b37-28+.
What are the key properties of 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine has a molecular weight of 573.62 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is sourced from PubChem (CID 66805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).