N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide

C23H25F2NO3 — CID 123791971

IUPACN-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide
SMILESC=C(CC(CO)C(=O)N(C(C)=O)C(CC)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H25F2NO3/c1-4-22(17-8-6-5-7-9-17)26(16(3)28)23(29)18(14-27)12-15(2)20-11-10-19(24)13-21(20)25/h5-11,13,18,22,27H,2,4,12,14H2,1,3H3
InChIKeyDZDIZOBYGPIUQJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.50
Rot. Bonds8

About N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide

N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide (PubChem CID 123791971) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide.

Molecular Properties

Compound NameN-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide
PubChem CID123791971
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC NameN-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide
SMILESC=C(CC(CO)C(=O)N(C(C)=O)C(CC)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H25F2NO3/c1-4-22(17-8-6-5-7-9-17)26(16(3)28)23(29)18(14-27)12-15(2)20-11-10-19(24)13-21(20)25/h5-11,13,18,22,27H,2,4,12,14H2,1,3H3
InChIKeyDZDIZOBYGPIUQJ-UHFFFAOYSA-N
XLogP4.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030102
N-((2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl)-N-methylcyclohexanecarboxamide
CID 51360903
N-benzyl-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 17761922
(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 18758299
4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 9814730
N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030201
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(2R*,3R*)-N-Benzyl-2-((S*)-1-hydroxy-3-phenylpropyl)-3-(trifluoromethyl)glutarimide
CID 139188975
(3S,4S)-1-Benzhydryl-4-(cyclopropylcarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 11416796
1-[4-Hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 71908683
1-Benzyl-3-[cyclohexyl(hydroxy)methyl]piperidin-2-one
CID 76308777
1-Benzyl-3-(1-hydroxyheptyl)piperidin-2-one
CID 76312467

Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide?
The IUPAC name of N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide (CID 123791971) is N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide.
What is the SMILES notation for N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide?
The canonical SMILES for N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide is C=C(CC(CO)C(=O)N(C(C)=O)C(CC)c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide?
The InChIKey is DZDIZOBYGPIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-4-22(17-8-6-5-7-9-17)26(16(3)28)23(29)18(14-27)12-15(2)20-11-10-19(24)13-21(20)25/h5-11,13,18,22,27H,2,4,12,14H2,1,3H3.
What are the key properties of N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide?
N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide has a molecular weight of 401.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-N-(1-phenylpropyl)pent-4-enamide is sourced from PubChem (CID 123791971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).