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

C22H27F3N2O2 — CID 25016991

IUPACN-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCC1(CC#N)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C22H27F3N2O2/c1-20(13-14-26)11-9-18(10-12-20)27(17-7-8-17)19(28)15-3-5-16(6-4-15)21(2,29)22(23,24)25/h3-6,17-18,29H,7-13H2,1-2H3/t18?,20?,21-/m0/s1
InChIKeyWOUYMPNZOLCTRV-MNLRITNHSA-N
MW408.46 g/mol
LogP4.92
Rot. Bonds5

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

N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25016991) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25016991
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC NameN-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCC1(CC#N)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C22H27F3N2O2/c1-20(13-14-26)11-9-18(10-12-20)27(17-7-8-17)19(28)15-3-5-16(6-4-15)21(2,29)22(23,24)25/h3-6,17-18,29H,7-13H2,1-2H3/t18?,20?,21-/m0/s1
InChIKeyWOUYMPNZOLCTRV-MNLRITNHSA-N
XLogP4.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25016991) is N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is CC1(CC#N)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is WOUYMPNZOLCTRV-MNLRITNHSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-20(13-14-26)11-9-18(10-12-20)27(17-7-8-17)19(28)15-3-5-16(6-4-15)21(2,29)22(23,24)25/h3-6,17-18,29H,7-13H2,1-2H3/t18?,20?,21-/m0/s1.
What are the key properties of N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-4-methylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25016991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).