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

C22H22FN3O5 — CID 166626645

IUPAC4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1NC(=O)c1cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc1OC(C)C
InChIInChI=1S/C22H22FN3O5/c1-12(2)31-20-10-18(26-22(29)15(11-24)13(3)27)16(23)9-14(20)21(28)25-17-7-5-6-8-19(17)30-4/h5-10,12,27H,1-4H3,(H,25,28)(H,26,29)/b15-13-
InChIKeyXUELZEHCBPPICM-SQFISAMPSA-N
MW427.43 g/mol
LogP4.17
Rot. Bonds7

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

4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide (PubChem CID 166626645) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide
PubChem CID166626645
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1NC(=O)c1cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc1OC(C)C
InChIInChI=1S/C22H22FN3O5/c1-12(2)31-20-10-18(26-22(29)15(11-24)13(3)27)16(23)9-14(20)21(28)25-17-7-5-6-8-19(17)30-4/h5-10,12,27H,1-4H3,(H,25,28)(H,26,29)/b15-13-
InChIKeyXUELZEHCBPPICM-SQFISAMPSA-N
XLogP4.17
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(3-fluorophenyl)-2-propan-2-yloxybenzamide
CID 166636479
N,N'-bis(2-propan-2-yloxyphenyl)oxamide
CID 108987298
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
N-[2-(difluoromethoxy)phenyl]-5-fluoro-2-methoxybenzamide
CID 31079743
3,4,5-trimethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 673819
N-[2-(difluoromethoxy)phenyl]-2,4,5-trimethoxybenzamide
CID 17394633
2-[(2,2-diphenylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 990917
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
2-cyano-3-(2-methoxyanilino)but-2-enamide
CID 4119494
5,6-dimethoxy-N-(2-propan-2-yloxyphenyl)-1H-indole-3-carboxamide
CID 113206991

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide (CID 166626645) is 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide is COc1ccccc1NC(=O)c1cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc1OC(C)C.
What is the InChIKey of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide?
The InChIKey is XUELZEHCBPPICM-SQFISAMPSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-12(2)31-20-10-18(26-22(29)15(11-24)13(3)27)16(23)9-14(20)21(28)25-17-7-5-6-8-19(17)30-4/h5-10,12,27H,1-4H3,(H,25,28)(H,26,29)/b15-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide?
4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide has a molecular weight of 427.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-N-(2-methoxyphenyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 166626645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).