4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide

C21H19F2N3O4 — CID 166636479

IUPAC4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C21H19F2N3O4/c1-11(2)30-19-9-18(26-21(29)16(10-24)12(3)27)17(23)8-15(19)20(28)25-14-6-4-5-13(22)7-14/h4-9,11,27H,1-3H3,(H,25,28)(H,26,29)/b16-12-
InChIKeyHVWPCROIBVLMRH-VBKFSLOCSA-N
MW415.40 g/mol
LogP4.30
Rot. Bonds6

About 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide

4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide (PubChem CID 166636479) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide
PubChem CID166636479
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C21H19F2N3O4/c1-11(2)30-19-9-18(26-21(29)16(10-24)12(3)27)17(23)8-15(19)20(28)25-14-6-4-5-13(22)7-14/h4-9,11,27H,1-3H3,(H,25,28)(H,26,29)/b16-12-
InChIKeyHVWPCROIBVLMRH-VBKFSLOCSA-N
XLogP4.30
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide (CID 166636479) is 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide is C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2cccc(F)c2)cc1F.
What is the InChIKey of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide?
The InChIKey is HVWPCROIBVLMRH-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-11(2)30-19-9-18(26-21(29)16(10-24)12(3)27)17(23)8-15(19)20(28)25-14-6-4-5-13(22)7-14/h4-9,11,27H,1-3H3,(H,25,28)(H,26,29)/b16-12-.
What are the key properties of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide?
4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide has a molecular weight of 415.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 166636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).