2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide

C22H22F3N5O4S — CID 67243039

IUPAC2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide
SMILESCC=NN(C(=O)c1ccc(C(=O)NCCOC)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H22F3N5O4S/c1-4-27-30(21(33)16-10-9-15(35-16)20(32)26-11-12-34-3)19-18(31)17(29(2)28-19)13-5-7-14(8-6-13)22(23,24)25/h4-10,31H,11-12H2,1-3H3,(H,26,32)
InChIKeyBUAMIRYMBFGPMV-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.90
Rot. Bonds8

About 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide

2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide (PubChem CID 67243039) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide
PubChem CID67243039
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Name2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide
SMILESCC=NN(C(=O)c1ccc(C(=O)NCCOC)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H22F3N5O4S/c1-4-27-30(21(33)16-10-9-15(35-16)20(32)26-11-12-34-3)19-18(31)17(29(2)28-19)13-5-7-14(8-6-13)22(23,24)25/h4-10,31H,11-12H2,1-3H3,(H,26,32)
InChIKeyBUAMIRYMBFGPMV-UHFFFAOYSA-N
XLogP3.90
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 87322188
2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
CID 76597848
5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 162582833
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 177250911
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea
CID 96530958
N-(2-methoxyethyl)-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134800055
N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038839
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(2-methoxyethyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145280

Frequently Asked Questions

What is the IUPAC name of 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide (CID 67243039) is 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide is CC=NN(C(=O)c1ccc(C(=O)NCCOC)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide?
The InChIKey is BUAMIRYMBFGPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-4-27-30(21(33)16-10-9-15(35-16)20(32)26-11-12-34-3)19-18(31)17(29(2)28-19)13-5-7-14(8-6-13)22(23,24)25/h4-10,31H,11-12H2,1-3H3,(H,26,32).
What are the key properties of 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide?
2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide has a molecular weight of 509.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 67243039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).