6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C47H46F6N6O4 — CID 146658481

IUPAC6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESCCN(C)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1.CCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1
InChIInChI=1S/C24H24F3N3O2.C23H22F3N3O2/c1-3-30(4-2)15-17-14-18(24(25,26)27)10-13-22(17)32-19-11-8-16(9-12-19)20-6-5-7-21(29-20)23(28)31;1-3-29(2)14-16-13-17(23(24,25)26)9-12-21(16)31-18-10-7-15(8-11-18)19-5-4-6-20(28-19)22(27)30/h5-14H,3-4,15H2,1-2H3,(H2,28,31);4-13H,3,14H2,1-2H3,(H2,27,30)
InChIKeyKVIVRQHTCCUKST-UHFFFAOYSA-N
MW872.91 g/mol
LogP10.61
Rot. Bonds15

About 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 146658481) has the molecular formula C47H46F6N6O4 and a molecular weight of 872.91 g/mol. Its IUPAC name is 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID146658481
Molecular FormulaC47H46F6N6O4
Molecular Weight872.91 g/mol
Exact Mass872.35
IUPAC Name6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESCCN(C)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1.CCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1
InChIInChI=1S/C24H24F3N3O2.C23H22F3N3O2/c1-3-30(4-2)15-17-14-18(24(25,26)27)10-13-22(17)32-19-11-8-16(9-12-19)20-6-5-7-21(29-20)23(28)31;1-3-29(2)14-16-13-17(23(24,25)26)9-12-21(16)31-18-10-7-15(8-11-18)19-5-4-6-20(28-19)22(27)30/h5-14H,3-4,15H2,1-2H3,(H2,28,31);4-13H,3,14H2,1-2H3,(H2,27,30)
InChIKeyKVIVRQHTCCUKST-UHFFFAOYSA-N
XLogP10.61
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.91
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 146658481) is 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is CCN(C)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1.CCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1.
What is the InChIKey of 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is KVIVRQHTCCUKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C23H22F3N3O2/c1-3-30(4-2)15-17-14-18(24(25,26)27)10-13-22(17)32-19-11-8-16(9-12-19)20-6-5-7-21(29-20)23(28)31;1-3-29(2)14-16-13-17(23(24,25)26)9-12-21(16)31-18-10-7-15(8-11-18)19-5-4-6-20(28-19)22(27)30/h5-14H,3-4,15H2,1-2H3,(H2,28,31);4-13H,3,14H2,1-2H3,(H2,27,30).
What are the key properties of 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 872.91 g/mol, XLogP of 10.61, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[[ethyl(methyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 146658481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).