5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N3O3 — CID 68603932

IUPAC5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(NCc2ccc(-c3cncc(C(N)=O)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.C2HF3O2/c1-21(2)9-7-19(8-10-21)24-12-15-3-5-16(6-4-15)17-11-18(20(22)25)14-23-13-17;3-2(4,5)1(6)7/h3-6,11,13-14,19,24H,7-10,12H2,1-2H3,(H2,22,25);(H,6,7)
InChIKeyJDADZTBFBXCKPS-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.54
Rot. Bonds5

About 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68603932) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68603932
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCC(NCc2ccc(-c3cncc(C(N)=O)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.C2HF3O2/c1-21(2)9-7-19(8-10-21)24-12-15-3-5-16(6-4-15)17-11-18(20(22)25)14-23-13-17;3-2(4,5)1(6)7/h3-6,11,13-14,19,24H,7-10,12H2,1-2H3,(H2,22,25);(H,6,7)
InChIKeyJDADZTBFBXCKPS-UHFFFAOYSA-N
XLogP4.54
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68603932) is 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CCC(NCc2ccc(-c3cncc(C(N)=O)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JDADZTBFBXCKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.C2HF3O2/c1-21(2)9-7-19(8-10-21)24-12-15-3-5-16(6-4-15)17-11-18(20(22)25)14-23-13-17;3-2(4,5)1(6)7/h3-6,11,13-14,19,24H,7-10,12H2,1-2H3,(H2,22,25);(H,6,7).
What are the key properties of 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).