(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide

C30H35FN4O — CID 2552466

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C30H35FN4O/c31-26-15-12-24(13-16-26)29-25(22-35(33-29)27-10-4-1-5-11-27)14-17-28(36)32-23-30(18-6-2-7-19-30)34-20-8-3-9-21-34/h1,4-5,10-17,22H,2-3,6-9,18-21,23H2,(H,32,36)/b17-14+
InChIKeyUWZUJVOIOCZBQO-SAPNQHFASA-N
MW486.64 g/mol
LogP6.00
Rot. Bonds7

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide (PubChem CID 2552466) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide
PubChem CID2552466
Molecular FormulaC30H35FN4O
Molecular Weight486.64 g/mol
Exact Mass486.28
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C30H35FN4O/c31-26-15-12-24(13-16-26)29-25(22-35(33-29)27-10-4-1-5-11-27)14-17-28(36)32-23-30(18-6-2-7-19-30)34-20-8-3-9-21-34/h1,4-5,10-17,22H,2-3,6-9,18-21,23H2,(H,32,36)/b17-14+
InChIKeyUWZUJVOIOCZBQO-SAPNQHFASA-N
XLogP6.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide (CID 2552466) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide?
The InChIKey is UWZUJVOIOCZBQO-SAPNQHFASA-N. The full InChI is InChI=1S/C30H35FN4O/c31-26-15-12-24(13-16-26)29-25(22-35(33-29)27-10-4-1-5-11-27)14-17-28(36)32-23-30(18-6-2-7-19-30)34-20-8-3-9-21-34/h1,4-5,10-17,22H,2-3,6-9,18-21,23H2,(H,32,36)/b17-14+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide has a molecular weight of 486.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 2552466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).