N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid

C54H52F6N6O8 — CID 172916919

IUPACN'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid
SMILESCCCOc1cccc(Cn2cc(-c3noc(-c4ccc(C5(C(F)(F)F)CC5)cc4)n3)ccc2=O)c1.CCCOc1cccc(Cn2cc(/C(N)=N/O)ccc2=O)c1.O=C(O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H24F3N3O3.C16H19N3O3.C11H9F3O2/c1-2-14-35-22-5-3-4-18(15-22)16-33-17-20(8-11-23(33)34)24-31-25(36-32-24)19-6-9-21(10-7-19)26(12-13-26)27(28,29)30;1-2-8-22-14-5-3-4-12(9-14)10-19-11-13(16(17)18-21)6-7-15(19)20;12-11(13,14)10(5-6-10)8-3-1-7(2-4-8)9(15)16/h3-11,15,17H,2,12-14,16H2,1H3;3-7,9,11,21H,2,8,10H2,1H3,(H2,17,18);1-4H,5-6H2,(H,15,16)
InChIKeyVFRCGJLBGHCMOO-UHFFFAOYSA-N
MW1027.03 g/mol
LogP10.75
Rot. Bonds16

About N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid

N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid (PubChem CID 172916919) has the molecular formula C54H52F6N6O8 and a molecular weight of 1027.03 g/mol. Its IUPAC name is N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid.

Molecular Properties

Compound NameN'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid
PubChem CID172916919
Molecular FormulaC54H52F6N6O8
Molecular Weight1027.03 g/mol
Exact Mass1026.38
IUPAC NameN'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid
SMILESCCCOc1cccc(Cn2cc(-c3noc(-c4ccc(C5(C(F)(F)F)CC5)cc4)n3)ccc2=O)c1.CCCOc1cccc(Cn2cc(/C(N)=N/O)ccc2=O)c1.O=C(O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H24F3N3O3.C16H19N3O3.C11H9F3O2/c1-2-14-35-22-5-3-4-18(15-22)16-33-17-20(8-11-23(33)34)24-31-25(36-32-24)19-6-9-21(10-7-19)26(12-13-26)27(28,29)30;1-2-8-22-14-5-3-4-12(9-14)10-19-11-13(16(17)18-21)6-7-15(19)20;12-11(13,14)10(5-6-10)8-3-1-7(2-4-8)9(15)16/h3-11,15,17H,2,12-14,16H2,1H3;3-7,9,11,21H,2,8,10H2,1H3,(H2,17,18);1-4H,5-6H2,(H,15,16)
InChIKeyVFRCGJLBGHCMOO-UHFFFAOYSA-N
XLogP10.75
TPSA197.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.03
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The IUPAC name of N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid (CID 172916919) is N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid.
What is the SMILES notation for N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The canonical SMILES for N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid is CCCOc1cccc(Cn2cc(-c3noc(-c4ccc(C5(C(F)(F)F)CC5)cc4)n3)ccc2=O)c1.CCCOc1cccc(Cn2cc(/C(N)=N/O)ccc2=O)c1.O=C(O)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The InChIKey is VFRCGJLBGHCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3.C16H19N3O3.C11H9F3O2/c1-2-14-35-22-5-3-4-18(15-22)16-33-17-20(8-11-23(33)34)24-31-25(36-32-24)19-6-9-21(10-7-19)26(12-13-26)27(28,29)30;1-2-8-22-14-5-3-4-12(9-14)10-19-11-13(16(17)18-21)6-7-15(19)20;12-11(13,14)10(5-6-10)8-3-1-7(2-4-8)9(15)16/h3-11,15,17H,2,12-14,16H2,1H3;3-7,9,11,21H,2,8,10H2,1H3,(H2,17,18);1-4H,5-6H2,(H,15,16).
What are the key properties of N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid has a molecular weight of 1027.03 g/mol, XLogP of 10.75, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-oxo-1-[(3-propoxyphenyl)methyl]pyridine-3-carboximidamide;1-[(3-propoxyphenyl)methyl]-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-[1-(trifluoromethyl)cyclopropyl]benzoic acid is sourced from PubChem (CID 172916919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).