3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate

C27H25F5N2O4 — CID 145200809

IUPAC3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate
SMILESC=C(Cc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2cccc(OC(F)(F)F)c2)c(CCCC)[nH]c1=O
InChIInChI=1S/C27H25F5N2O4/c1-4-5-9-21-22(17-7-6-8-18(14-17)38-27(30,31)32)24(35)23(25(36)34-21)26(33-3)37-15(2)12-16-10-11-19(28)20(29)13-16/h6-8,10-11,13-14H,2,4-5,9,12H2,1,3H3,(H2,34,35,36)/b33-26-
InChIKeyGXJKNAHCHCCKCB-MKFPQRGTSA-N
MW536.50 g/mol
LogP6.42
Rot. Bonds9

About 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate

3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate (PubChem CID 145200809) has the molecular formula C27H25F5N2O4 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate
PubChem CID145200809
Molecular FormulaC27H25F5N2O4
Molecular Weight536.50 g/mol
Exact Mass536.17
IUPAC Name3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate
SMILESC=C(Cc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2cccc(OC(F)(F)F)c2)c(CCCC)[nH]c1=O
InChIInChI=1S/C27H25F5N2O4/c1-4-5-9-21-22(17-7-6-8-18(14-17)38-27(30,31)32)24(35)23(25(36)34-21)26(33-3)37-15(2)12-16-10-11-19(28)20(29)13-16/h6-8,10-11,13-14H,2,4-5,9,12H2,1,3H3,(H2,34,35,36)/b33-26-
InChIKeyGXJKNAHCHCCKCB-MKFPQRGTSA-N
XLogP6.42
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-1,2-oxazol-5-yl)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200825
4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200913
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137106373
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-benzyl-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3481918
2-[2-oxo-3-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-yl]acetic acid
CID 133091653
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one
CID 146222327
6-butyl-3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dichlorophenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106196
4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200850
1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 122487160
1-butyl-5-ethyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 5100318
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3775192

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate?
The IUPAC name of 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate (CID 145200809) is 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate.
What is the SMILES notation for 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate?
The canonical SMILES for 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate is C=C(Cc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2cccc(OC(F)(F)F)c2)c(CCCC)[nH]c1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate?
The InChIKey is GXJKNAHCHCCKCB-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H25F5N2O4/c1-4-5-9-21-22(17-7-6-8-18(14-17)38-27(30,31)32)24(35)23(25(36)34-21)26(33-3)37-15(2)12-16-10-11-19(28)20(29)13-16/h6-8,10-11,13-14H,2,4-5,9,12H2,1,3H3,(H2,34,35,36)/b33-26-.
What are the key properties of 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate?
3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate has a molecular weight of 536.50 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).