N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C23H27F3N2O2 — CID 15986763

IUPACN-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1
InChIInChI=1S/C23H27F3N2O2/c1-3-28(20-12-8-16(9-13-20)18-5-4-14-27-15-18)21(29)17-6-10-19(11-7-17)22(2,30)23(24,25)26/h4-7,10-11,14-16,20,30H,3,8-9,12-13H2,1-2H3/t16?,20?,22-/m0/s1
InChIKeyJBCGOWMWQWGWFJ-STKUJCBHSA-N
MW420.48 g/mol
LogP5.04
Rot. Bonds5

About N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15986763) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15986763
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1
InChIInChI=1S/C23H27F3N2O2/c1-3-28(20-12-8-16(9-13-20)18-5-4-14-27-15-18)21(29)17-6-10-19(11-7-17)22(2,30)23(24,25)26/h4-7,10-11,14-16,20,30H,3,8-9,12-13H2,1-2H3/t16?,20?,22-/m0/s1
InChIKeyJBCGOWMWQWGWFJ-STKUJCBHSA-N
XLogP5.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15986763) is N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1.
What is the InChIKey of N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is JBCGOWMWQWGWFJ-STKUJCBHSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-3-28(20-12-8-16(9-13-20)18-5-4-14-27-15-18)21(29)17-6-10-19(11-7-17)22(2,30)23(24,25)26/h4-7,10-11,14-16,20,30H,3,8-9,12-13H2,1-2H3/t16?,20?,22-/m0/s1.
What are the key properties of N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 420.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15986763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).