3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile

C27H16F8N4 — CID 123586479

IUPAC3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cnc(C(F)(F)F)c(CNCc3cc(F)cc(-c4ccc(C(F)(F)F)nc4)c3)c2)c1
InChIInChI=1S/C27H16F8N4/c28-22-5-15(10-36)3-19(9-22)20-7-21(25(39-14-20)27(33,34)35)12-37-11-16-4-18(8-23(29)6-16)17-1-2-24(38-13-17)26(30,31)32/h1-9,13-14,37H,11-12H2
InChIKeyNHXRFXQVFIEQII-UHFFFAOYSA-N
MW548.44 g/mol
LogP7.29
Rot. Bonds6

About 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile

3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile (PubChem CID 123586479) has the molecular formula C27H16F8N4 and a molecular weight of 548.44 g/mol. Its IUPAC name is 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile
PubChem CID123586479
Molecular FormulaC27H16F8N4
Molecular Weight548.44 g/mol
Exact Mass548.12
IUPAC Name3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cnc(C(F)(F)F)c(CNCc3cc(F)cc(-c4ccc(C(F)(F)F)nc4)c3)c2)c1
InChIInChI=1S/C27H16F8N4/c28-22-5-15(10-36)3-19(9-22)20-7-21(25(39-14-20)27(33,34)35)12-37-11-16-4-18(8-23(29)6-16)17-1-2-24(38-13-17)26(30,31)32/h1-9,13-14,37H,11-12H2
InChIKeyNHXRFXQVFIEQII-UHFFFAOYSA-N
XLogP7.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

BC-1215
CID 72201045
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
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CID 10384086
5-[3-(3,5-Difluoropyridin-2-yl)-4-fluorophenyl]-3-(2-fluorophenyl)pyridazine
CID 10474944
3-(2,6-Difluorophenyl)-5-[4-fluoro-3-(3-fluoropyridin-2-yl)phenyl]pyridazine
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4-[(4S,5S)-4-(4-Fluorophenyl)-4-(6-fluoro-3-pyridyl)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]-2-pyridinecarbonitrile
CID 44138706
3-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propylamine
CID 44399722
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
2-(4-Cyano-2-pyridyl)-4,4-bis(4-fluorophenyl)-2-imidazoline
CID 9946965
5-[3-(3,5-Difluoropyridin-2-yl)-4-fluorophenyl]-3-(4-fluorophenyl)pyridazine
CID 10249256
3-(2,4-Difluorophenyl)-5-[3-(3,5-difluoropyridin-2-yl)-4-fluorophenyl]pyridazine
CID 10318718
[4-(2-{[Bis-(4-fluoro-phenyl)-methyl]-amino}-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10390185

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile (CID 123586479) is 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile is N#Cc1cc(F)cc(-c2cnc(C(F)(F)F)c(CNCc3cc(F)cc(-c4ccc(C(F)(F)F)nc4)c3)c2)c1.
What is the InChIKey of 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The InChIKey is NHXRFXQVFIEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8N4/c28-22-5-15(10-36)3-19(9-22)20-7-21(25(39-14-20)27(33,34)35)12-37-11-16-4-18(8-23(29)6-16)17-1-2-24(38-13-17)26(30,31)32/h1-9,13-14,37H,11-12H2.
What are the key properties of 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile has a molecular weight of 548.44 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 123586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).