(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C16H18FN3O — CID 108862471

IUPAC(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3O/c17-15-6-4-5-13(9-15)11-19-12-14(10-18)16(21)20-7-2-1-3-8-20/h4-6,9,12,19H,1-3,7-8,11H2/b14-12-
InChIKeyTWHPLBCQLVTZSA-OWBHPGMISA-N
MW287.34 g/mol
LogP2.34
Rot. Bonds4

About (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862471) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862471
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3O/c17-15-6-4-5-13(9-15)11-19-12-14(10-18)16(21)20-7-2-1-3-8-20/h4-6,9,12,19H,1-3,7-8,11H2/b14-12-
InChIKeyTWHPLBCQLVTZSA-OWBHPGMISA-N
XLogP2.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843685
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851340
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854796

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862471) is (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/NCc1cccc(F)c1)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is TWHPLBCQLVTZSA-OWBHPGMISA-N. The full InChI is InChI=1S/C16H18FN3O/c17-15-6-4-5-13(9-15)11-19-12-14(10-18)16(21)20-7-2-1-3-8-20/h4-6,9,12,19H,1-3,7-8,11H2/b14-12-.
What are the key properties of (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 287.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).