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

C24H29F3N2O2 — CID 25263220

IUPACN-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C#N)CC3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16?,19?,22-/m0/s1
InChIKeyWOJRSKBBEWCOHE-NZBFNNPHSA-N
MW434.50 g/mol
LogP5.31
Rot. Bonds6

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

N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25263220) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25263220
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C#N)CC3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16?,19?,22-/m0/s1
InChIKeyWOJRSKBBEWCOHE-NZBFNNPHSA-N
XLogP5.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25263220) is N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CCC(CC3(C#N)CC3)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is WOJRSKBBEWCOHE-NZBFNNPHSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16?,19?,22-/m0/s1.
What are the key properties of N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 434.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-cyanocyclopropyl)methyl]cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25263220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).