6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

C27H28F3N5O3 — CID 169273211

IUPAC6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NCC(F)(F)F)nn4)CC3)cc2C)c1
InChIInChI=1S/C27H28F3N5O3/c1-3-38-21-6-4-5-19(16-21)22-8-7-20(15-18(22)2)26(37)35-13-11-34(12-14-35)24-10-9-23(32-33-24)25(36)31-17-27(28,29)30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,31,36)
InChIKeyUBQNUVFHQUMTKQ-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.11
Rot. Bonds7

About 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 169273211) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
PubChem CID169273211
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NCC(F)(F)F)nn4)CC3)cc2C)c1
InChIInChI=1S/C27H28F3N5O3/c1-3-38-21-6-4-5-19(16-21)22-8-7-20(15-18(22)2)26(37)35-13-11-34(12-14-35)24-10-9-23(32-33-24)25(36)31-17-27(28,29)30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,31,36)
InChIKeyUBQNUVFHQUMTKQ-UHFFFAOYSA-N
XLogP4.11
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
4-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169273139
6-[4-[4-(3-hydroxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271979
6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 169271396
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064460
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169270996
6-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271228
4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169272402
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272272
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271767
N-tert-butylsulfonyl-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272900

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 169273211) is 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NCC(F)(F)F)nn4)CC3)cc2C)c1.
What is the InChIKey of 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The InChIKey is UBQNUVFHQUMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-3-38-21-6-4-5-19(16-21)22-8-7-20(15-18(22)2)26(37)35-13-11-34(12-14-35)24-10-9-23(32-33-24)25(36)31-17-27(28,29)30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,31,36).
What are the key properties of 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-ethoxyphenyl)-3-methylbenzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169273211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).