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

C22H25F3N2O2 — CID 15987036

IUPACN-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)18-9-5-16(6-10-18)20(28)27(2)19-11-7-15(8-12-19)17-4-3-13-26-14-17/h3-6,9-10,13-15,19,29H,7-8,11-12H2,1-2H3/t15?,19?,21-/m0/s1
InChIKeyLHDANFWXLBOMDX-ZJKHUDDUSA-N
MW406.45 g/mol
LogP4.65
Rot. Bonds4

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

N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15987036) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15987036
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)18-9-5-16(6-10-18)20(28)27(2)19-11-7-15(8-12-19)17-4-3-13-26-14-17/h3-6,9-10,13-15,19,29H,7-8,11-12H2,1-2H3/t15?,19?,21-/m0/s1
InChIKeyLHDANFWXLBOMDX-ZJKHUDDUSA-N
XLogP4.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15987036) is N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is CN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2cccnc2)CC1.
What is the InChIKey of N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is LHDANFWXLBOMDX-ZJKHUDDUSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)18-9-5-16(6-10-18)20(28)27(2)19-11-7-15(8-12-19)17-4-3-13-26-14-17/h3-6,9-10,13-15,19,29H,7-8,11-12H2,1-2H3/t15?,19?,21-/m0/s1.
What are the key properties of N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 406.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15987036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).