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

C22H25F3N2O2 — CID 15987125

IUPACN-methyl-N-(4-pyridin-2-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(c2ccccn2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)17-10-6-16(7-11-17)20(28)27(2)18-12-8-15(9-13-18)19-5-3-4-14-26-19/h3-7,10-11,14-15,18,29H,8-9,12-13H2,1-2H3/t15?,18?,21-/m0/s1
InChIKeySCBGIDHIBBOWOM-RVAKQSJFSA-N
MW406.45 g/mol
LogP4.65
Rot. Bonds4

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

N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15987125) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15987125
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-methyl-N-(4-pyridin-2-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(c2ccccn2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)17-10-6-16(7-11-17)20(28)27(2)18-12-8-15(9-13-18)19-5-3-4-14-26-19/h3-7,10-11,14-15,18,29H,8-9,12-13H2,1-2H3/t15?,18?,21-/m0/s1
InChIKeySCBGIDHIBBOWOM-RVAKQSJFSA-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-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15987125) is N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-methyl-N-(4-pyridin-2-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(c2ccccn2)CC1.
What is the InChIKey of N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is SCBGIDHIBBOWOM-RVAKQSJFSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-21(29,22(23,24)25)17-10-6-16(7-11-17)20(28)27(2)18-12-8-15(9-13-18)19-5-3-4-14-26-19/h3-7,10-11,14-15,18,29H,8-9,12-13H2,1-2H3/t15?,18?,21-/m0/s1.
What are the key properties of N-methyl-N-(4-pyridin-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-methyl-N-(4-pyridin-2-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-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15987125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).