2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

C22H20F6N2O — CID 18628809

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F6N2O/c1-13(2)8-19(20(31)30-7-6-29)15-5-3-4-14(9-15)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h3-5,9-13,19H,7-8H2,1-2H3,(H,30,31)
InChIKeyMVEGSBANKAXTHR-UHFFFAOYSA-N
MW442.40 g/mol
LogP6.16
Rot. Bonds6

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 18628809) has the molecular formula C22H20F6N2O and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID18628809
Molecular FormulaC22H20F6N2O
Molecular Weight442.40 g/mol
Exact Mass442.15
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F6N2O/c1-13(2)8-19(20(31)30-7-6-29)15-5-3-4-14(9-15)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h3-5,9-13,19H,7-8H2,1-2H3,(H,30,31)
InChIKeyMVEGSBANKAXTHR-UHFFFAOYSA-N
XLogP6.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 18628809) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is MVEGSBANKAXTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O/c1-13(2)8-19(20(31)30-7-6-29)15-5-3-4-14(9-15)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h3-5,9-13,19H,7-8H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 442.40 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 18628809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).