N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide

C21H21F3N2O2 — CID 10293756

IUPACN-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N2O2/c1-14(2)12-19(20(27)26-11-10-25)17-5-3-4-16(13-17)15-6-8-18(9-7-15)28-21(22,23)24/h3-9,13-14,19H,11-12H2,1-2H3,(H,26,27)
InChIKeyYJFIHWGYCAEWLR-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.02
Rot. Bonds7

About N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide (PubChem CID 10293756) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide
PubChem CID10293756
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N2O2/c1-14(2)12-19(20(27)26-11-10-25)17-5-3-4-16(13-17)15-6-8-18(9-7-15)28-21(22,23)24/h3-9,13-14,19H,11-12H2,1-2H3,(H,26,27)
InChIKeyYJFIHWGYCAEWLR-UHFFFAOYSA-N
XLogP5.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide (CID 10293756) is N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide?
The InChIKey is YJFIHWGYCAEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-14(2)12-19(20(27)26-11-10-25)17-5-3-4-16(13-17)15-6-8-18(9-7-15)28-21(22,23)24/h3-9,13-14,19H,11-12H2,1-2H3,(H,26,27).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide has a molecular weight of 390.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).