N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine

C23H18F3N3O2S — CID 167169017

IUPACN-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
SMILESCNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc3cc(OC)nnc3c2)c1
InChIInChI=1S/C23H18F3N3O2S/c1-27-32-18-9-10-21(31-17-7-5-16(6-8-17)23(24,25)26)19(13-18)14-3-4-15-12-22(30-2)29-28-20(15)11-14/h3-13,27H,1-2H3
InChIKeyOKGIWIQWCDAWNL-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.34
Rot. Bonds6

About N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine

N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine (PubChem CID 167169017) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
PubChem CID167169017
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
SMILESCNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc3cc(OC)nnc3c2)c1
InChIInChI=1S/C23H18F3N3O2S/c1-27-32-18-9-10-21(31-17-7-5-16(6-8-17)23(24,25)26)19(13-18)14-3-4-15-12-22(30-2)29-28-20(15)11-14/h3-13,27H,1-2H3
InChIKeyOKGIWIQWCDAWNL-UHFFFAOYSA-N
XLogP6.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The IUPAC name of N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine (CID 167169017) is N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The canonical SMILES for N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine is CNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc3cc(OC)nnc3c2)c1.
What is the InChIKey of N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The InChIKey is OKGIWIQWCDAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-27-32-18-9-10-21(31-17-7-5-16(6-8-17)23(24,25)26)19(13-18)14-3-4-15-12-22(30-2)29-28-20(15)11-14/h3-13,27H,1-2H3.
What are the key properties of N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine has a molecular weight of 457.48 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine is sourced from PubChem (CID 167169017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).