(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide

C23H24F3N3O3 — CID 166480483

IUPAC(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
SMILESN#C/C(C(=O)NCC(O)CO)=C(\c1ccc2cccc(N3CCCCC3)c2c1)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(19(12-27)22(32)28-13-17(31)14-30)16-8-7-15-5-4-6-20(18(15)11-16)29-9-2-1-3-10-29/h4-8,11,17,30-31H,1-3,9-10,13-14H2,(H,28,32)/b21-19-
InChIKeyUMOUXJPOBUFCKU-VZCXRCSSSA-N
MW447.46 g/mol
LogP3.14
Rot. Bonds6

About (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide

(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide (PubChem CID 166480483) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
PubChem CID166480483
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
SMILESN#C/C(C(=O)NCC(O)CO)=C(\c1ccc2cccc(N3CCCCC3)c2c1)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(19(12-27)22(32)28-13-17(31)14-30)16-8-7-15-5-4-6-20(18(15)11-16)29-9-2-1-3-10-29/h4-8,11,17,30-31H,1-3,9-10,13-14H2,(H,28,32)/b21-19-
InChIKeyUMOUXJPOBUFCKU-VZCXRCSSSA-N
XLogP3.14
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide (CID 166480483) is (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide is N#C/C(C(=O)NCC(O)CO)=C(\c1ccc2cccc(N3CCCCC3)c2c1)C(F)(F)F.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?
The InChIKey is UMOUXJPOBUFCKU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)21(19(12-27)22(32)28-13-17(31)14-30)16-8-7-15-5-4-6-20(18(15)11-16)29-9-2-1-3-10-29/h4-8,11,17,30-31H,1-3,9-10,13-14H2,(H,28,32)/b21-19-.
What are the key properties of (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?
(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide has a molecular weight of 447.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide is sourced from PubChem (CID 166480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).