3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine

C30H16F6N4S — CID 134693599

IUPAC3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
SMILESFC(F)(F)c1ccccc1-c1cc2cccnc2nc1Sc1nc2ncccc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C30H16F6N4S/c31-29(32,33)23-11-3-1-9-19(23)21-15-17-7-5-13-37-25(17)39-27(21)41-28-22(16-18-8-6-14-38-26(18)40-28)20-10-2-4-12-24(20)30(34,35)36/h1-16H
InChIKeyYBVCGEPOWMEFTQ-UHFFFAOYSA-N
MW578.54 g/mol
LogP9.10
Rot. Bonds4

About 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine

3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine (PubChem CID 134693599) has the molecular formula C30H16F6N4S and a molecular weight of 578.54 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
PubChem CID134693599
Molecular FormulaC30H16F6N4S
Molecular Weight578.54 g/mol
Exact Mass578.10
IUPAC Name3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
SMILESFC(F)(F)c1ccccc1-c1cc2cccnc2nc1Sc1nc2ncccc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C30H16F6N4S/c31-29(32,33)23-11-3-1-9-19(23)21-15-17-7-5-13-37-25(17)39-27(21)41-28-22(16-18-8-6-14-38-26(18)40-28)20-10-2-4-12-24(20)30(34,35)36/h1-16H
InChIKeyYBVCGEPOWMEFTQ-UHFFFAOYSA-N
XLogP9.10
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine (CID 134693599) is 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine is FC(F)(F)c1ccccc1-c1cc2cccnc2nc1Sc1nc2ncccc2cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The InChIKey is YBVCGEPOWMEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6N4S/c31-29(32,33)23-11-3-1-9-19(23)21-15-17-7-5-13-37-25(17)39-27(21)41-28-22(16-18-8-6-14-38-26(18)40-28)20-10-2-4-12-24(20)30(34,35)36/h1-16H.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine has a molecular weight of 578.54 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine is sourced from PubChem (CID 134693599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).