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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Related Compounds

N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-phenylbutanamide
CID 4107211
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CID 140880289
N-(6-oxo-1-phenyl-3-pyridinyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 168283862
N-Cyclohexyl-N-(6,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-propionamide
CID 655158
(2E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]acrylamide
CID 685554
(E)-2-cyano-N-(4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 2365263
N-benzyl-2-cyano-3-(4-acetamidophenyl)prop-2-enamide
CID 2382424
2-cyano-N-cyclohexyl-3-(4-acetamidophenyl)prop-2-enamide
CID 2404077
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 3245532
N-(2-(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)-3-phenylpropanamide
CID 3528810
(2E)-N-[(1S)-1-(2,3-Dihydro-1H-indol-5-yl)ethyl]-3-(2-fluorophenyl)-2-propenamide
CID 10244883
(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
CID 10368773

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).