N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C21H25F3N2O2 — CID 25263219

IUPACN-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC#N)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14?,17?,20-/m0/s1
InChIKeyJBYBWVMBJFXHFH-GAGFWEIESA-N
MW394.44 g/mol
LogP4.53
Rot. Bonds5

About N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25263219) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25263219
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC#N)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14?,17?,20-/m0/s1
InChIKeyJBYBWVMBJFXHFH-GAGFWEIESA-N
XLogP4.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide with MolForge

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Related Compounds

N-[4-(2-cyanoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987396
N-[4-(2-cyano-2,2-dimethylethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987477
N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 25263223
N-{4-[(1-cyanocyclopropyl)methyl]cyclohexyl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263220
Cyclohexyl benzamide derivative, 9
CID 15986762
N-[4-(2-carbamoylethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987397
Piperidyl benzamide derivative, 14
CID 23634382
N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 24824766
Cyclohexyl benzamide derivative, 12
CID 25263221
Pyrrolidin-1-yl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]methanone
CID 10132088
N-(2-cyanoethyl)-N-ethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10133605

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25263219) is N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CCC(CC#N)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is JBYBWVMBJFXHFH-GAGFWEIESA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14?,17?,20-/m0/s1.
What are the key properties of N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 394.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25263219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).