N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide

C25H28FN3O — CID 73036200

IUPACN-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)c(F)c2)cc1C)C(=O)NCC#N
InChIInChI=1S/C25H28FN3O/c1-16-14-22(17(2)12-20(16)13-18(3)25(30)28-11-10-27)19-8-9-24(23(26)15-19)29-21-6-4-5-7-21/h8-9,12-15,21,29H,4-7,11H2,1-3H3,(H,28,30)
InChIKeyWRNWMTPWQHIDNY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.51
Rot. Bonds6

About N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide

N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide (PubChem CID 73036200) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
PubChem CID73036200
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC NameN-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)c(F)c2)cc1C)C(=O)NCC#N
InChIInChI=1S/C25H28FN3O/c1-16-14-22(17(2)12-20(16)13-18(3)25(30)28-11-10-27)19-8-9-24(23(26)15-19)29-21-6-4-5-7-21/h8-9,12-15,21,29H,4-7,11H2,1-3H3,(H,28,30)
InChIKeyWRNWMTPWQHIDNY-UHFFFAOYSA-N
XLogP5.51
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide (CID 73036200) is N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide is CC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)c(F)c2)cc1C)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The InChIKey is WRNWMTPWQHIDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-16-14-22(17(2)12-20(16)13-18(3)25(30)28-11-10-27)19-8-9-24(23(26)15-19)29-21-6-4-5-7-21/h8-9,12-15,21,29H,4-7,11H2,1-3H3,(H,28,30).
What are the key properties of N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 73036200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).