3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine

C31H28F3N5O — CID 56592726

IUPAC3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1
InChIInChI=1S/C31H28F3N5O/c1-40-24-14-10-21(11-15-24)36-27-18-30-28(17-26(27)37-22-5-4-16-35-19-22)38-25-6-2-3-7-29(25)39(30)23-12-8-20(9-13-23)31(32,33)34/h2-9,12-13,16-19,21,24,37H,10-11,14-15H2,1H3/b36-27+
InChIKeyPALVPYSXJXFHNB-KJFHWCLQSA-N
MW543.59 g/mol
LogP7.15
Rot. Bonds5

About 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine

3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine (PubChem CID 56592726) has the molecular formula C31H28F3N5O and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine.

Molecular Properties

Compound Name3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
PubChem CID56592726
Molecular FormulaC31H28F3N5O
Molecular Weight543.59 g/mol
Exact Mass543.22
IUPAC Name3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1
InChIInChI=1S/C31H28F3N5O/c1-40-24-14-10-21(11-15-24)36-27-18-30-28(17-26(27)37-22-5-4-16-35-19-22)38-25-6-2-3-7-29(25)39(30)23-12-8-20(9-13-23)31(32,33)34/h2-9,12-13,16-19,21,24,37H,10-11,14-15H2,1H3/b36-27+
InChIKeyPALVPYSXJXFHNB-KJFHWCLQSA-N
XLogP7.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 57.15
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-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The IUPAC name of 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine (CID 56592726) is 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine.
What is the SMILES notation for 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The canonical SMILES for 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1.
What is the InChIKey of 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
The InChIKey is PALVPYSXJXFHNB-KJFHWCLQSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-40-24-14-10-21(11-15-24)36-27-18-30-28(17-26(27)37-22-5-4-16-35-19-22)38-25-6-2-3-7-29(25)39(30)23-12-8-20(9-13-23)31(32,33)34/h2-9,12-13,16-19,21,24,37H,10-11,14-15H2,1H3/b36-27+.
What are the key properties of 3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine?
3-(4-methoxycyclohexyl)imino-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine has a molecular weight of 543.59 g/mol, XLogP of 7.15, 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-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]phenazin-2-amine is sourced from PubChem (CID 56592726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).