N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide

C24H26F3N3O2 — CID 68561478

IUPACN-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESCCN(C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C#N)nc2)CC1
InChIInChI=1S/C24H26F3N3O2/c1-3-30(21-12-7-16(8-13-21)18-6-11-20(14-28)29-15-18)22(31)17-4-9-19(10-5-17)23(2,32)24(25,26)27/h4-6,9-11,15-16,21,32H,3,7-8,12-13H2,1-2H3
InChIKeyCQNSNLXZOAWURQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.91
Rot. Bonds5

About N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide

N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 68561478) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID68561478
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC NameN-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESCCN(C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C#N)nc2)CC1
InChIInChI=1S/C24H26F3N3O2/c1-3-30(21-12-7-16(8-13-21)18-6-11-20(14-28)29-15-18)22(31)17-4-9-19(10-5-17)23(2,32)24(25,26)27/h4-6,9-11,15-16,21,32H,3,7-8,12-13H2,1-2H3
InChIKeyCQNSNLXZOAWURQ-UHFFFAOYSA-N
XLogP4.91
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (CID 68561478) is N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is CCN(C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C#N)nc2)CC1.
What is the InChIKey of N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is CQNSNLXZOAWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-3-30(21-12-7-16(8-13-21)18-6-11-20(14-28)29-15-18)22(31)17-4-9-19(10-5-17)23(2,32)24(25,26)27/h4-6,9-11,15-16,21,32H,3,7-8,12-13H2,1-2H3.
What are the key properties of N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-cyano-3-pyridinyl)cyclohexyl]-N-ethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 68561478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).