N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

C31H29F3N6O2 — CID 168874248

IUPACN-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\CC1CCNCC1
InChIInChI=1S/C31H29F3N6O2/c1-41-30-24(6-4-14-36-30)39-26-17-27-29(18-25(26)37-19-20-12-15-35-16-13-20)40(28-7-3-2-5-23(28)38-27)21-8-10-22(11-9-21)42-31(32,33)34/h2-11,14,17-18,20,35,39H,12-13,15-16,19H2,1H3/b37-25+
InChIKeyWTEQGIGOTSDDHM-AUGOTPMTSA-N
MW574.61 g/mol
LogP6.08
Rot. Bonds7

About N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (PubChem CID 168874248) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

Molecular Properties

Compound NameN-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
PubChem CID168874248
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC NameN-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\CC1CCNCC1
InChIInChI=1S/C31H29F3N6O2/c1-41-30-24(6-4-14-36-30)39-26-17-27-29(18-25(26)37-19-20-12-15-35-16-13-20)40(28-7-3-2-5-23(28)38-27)21-8-10-22(11-9-21)42-31(32,33)34/h2-11,14,17-18,20,35,39H,12-13,15-16,19H2,1H3/b37-25+
InChIKeyWTEQGIGOTSDDHM-AUGOTPMTSA-N
XLogP6.08
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The IUPAC name of N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (CID 168874248) is N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.
What is the SMILES notation for N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The canonical SMILES for N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\CC1CCNCC1.
What is the InChIKey of N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
The InChIKey is WTEQGIGOTSDDHM-AUGOTPMTSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-41-30-24(6-4-14-36-30)39-26-17-27-29(18-25(26)37-19-20-12-15-35-16-13-20)40(28-7-3-2-5-23(28)38-27)21-8-10-22(11-9-21)42-31(32,33)34/h2-11,14,17-18,20,35,39H,12-13,15-16,19H2,1H3/b37-25+.
What are the key properties of N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?
N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine has a molecular weight of 574.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-3-pyridinyl)-3-(piperidin-4-ylmethylimino)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is sourced from PubChem (CID 168874248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).