4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

C23H28F3N5O — CID 164612419

IUPAC4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)CC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)C1O
InChIInChI=1S/C23H28F3N5O/c1-21(2)8-16(9-22(3,4)20(21)32)31-18-7-19(29-12-14(18)10-27)30-13-15-11-28-6-5-17(15)23(24,25)26/h5-7,11-12,16,20,32H,8-9,13H2,1-4H3,(H2,29,30,31)
InChIKeyJRKIWLCZVXSNKH-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.97
Rot. Bonds5

About 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (PubChem CID 164612419) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
PubChem CID164612419
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)CC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)C1O
InChIInChI=1S/C23H28F3N5O/c1-21(2)8-16(9-22(3,4)20(21)32)31-18-7-19(29-12-14(18)10-27)30-13-15-11-28-6-5-17(15)23(24,25)26/h5-7,11-12,16,20,32H,8-9,13H2,1-4H3,(H2,29,30,31)
InChIKeyJRKIWLCZVXSNKH-UHFFFAOYSA-N
XLogP4.97
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (CID 164612419) is 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is CC1(C)CC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)C1O.
What is the InChIKey of 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is JRKIWLCZVXSNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-21(2)8-16(9-22(3,4)20(21)32)31-18-7-19(29-12-14(18)10-27)30-13-15-11-28-6-5-17(15)23(24,25)26/h5-7,11-12,16,20,32H,8-9,13H2,1-4H3,(H2,29,30,31).
What are the key properties of 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 447.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,3,5,5-tetramethylcyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).