N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide

C27H22F5N3O3 — CID 90434020

IUPACN-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2C2=CC=C=C2)=C(O)C1(C)C
InChIInChI=1S/C27H22F5N3O3/c1-26(2)23(36)21(25(38)35(34(26)3)14-16-9-6-10-19(28)22(16)29)24(37)33-20-12-11-17(27(30,31)32)13-18(20)15-7-4-5-8-15/h4,6-13,36H,14H2,1-3H3,(H,33,37)
InChIKeyDDVVXMNKIQNSNR-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.51
Rot. Bonds5

About N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide

N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide (PubChem CID 90434020) has the molecular formula C27H22F5N3O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide
PubChem CID90434020
Molecular FormulaC27H22F5N3O3
Molecular Weight531.48 g/mol
Exact Mass531.16
IUPAC NameN-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2C2=CC=C=C2)=C(O)C1(C)C
InChIInChI=1S/C27H22F5N3O3/c1-26(2)23(36)21(25(38)35(34(26)3)14-16-9-6-10-19(28)22(16)29)24(37)33-20-12-11-17(27(30,31)32)13-18(20)15-7-4-5-8-15/h4,6-13,36H,14H2,1-3H3,(H,33,37)
InChIKeyDDVVXMNKIQNSNR-UHFFFAOYSA-N
XLogP5.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide (CID 90434020) is N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide is CN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2C2=CC=C=C2)=C(O)C1(C)C.
What is the InChIKey of N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide?
The InChIKey is DDVVXMNKIQNSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O3/c1-26(2)23(36)21(25(38)35(34(26)3)14-16-9-6-10-19(28)22(16)29)24(37)33-20-12-11-17(27(30,31)32)13-18(20)15-7-4-5-8-15/h4,6-13,36H,14H2,1-3H3,(H,33,37).
What are the key properties of N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide?
N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 90434020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).