2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide

C17H18F3N3O4 — CID 126353801

IUPAC2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-27-13-9-5-4-8-12(13)21-14(24)15(25)23-16(26,17(18,19)20)10-6-2-3-7-11(10)22-23/h4-5,8-10,26H,2-3,6-7H2,1H3,(H,21,24)/t10-,16-/m1/s1
InChIKeyPDPBBZCEZCZKFK-QLJPJBMISA-N
MW385.34 g/mol
LogP2.27
Rot. Bonds2

About 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide

2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (PubChem CID 126353801) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
PubChem CID126353801
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-27-13-9-5-4-8-12(13)21-14(24)15(25)23-16(26,17(18,19)20)10-6-2-3-7-11(10)22-23/h4-5,8-10,26H,2-3,6-7H2,1H3,(H,21,24)/t10-,16-/m1/s1
InChIKeyPDPBBZCEZCZKFK-QLJPJBMISA-N
XLogP2.27
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 50754290
2-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
CID 3157083
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
(4-chloro-3-methylphenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 46500380
N-cyclohexyl-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40588524
2-hydroxy-N-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 110013580
N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
1-N-cyclopropyl-1-N'-(2-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108970708
2-tert-butyl-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 11846882
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375
(2-methylcyclohexyl) N-(2-methoxyphenyl)carbamate
CID 3641247
N'-(2-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679226

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (CID 126353801) is 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is COc1ccccc1NC(=O)C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The InChIKey is PDPBBZCEZCZKFK-QLJPJBMISA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-27-13-9-5-4-8-12(13)21-14(24)15(25)23-16(26,17(18,19)20)10-6-2-3-7-11(10)22-23/h4-5,8-10,26H,2-3,6-7H2,1H3,(H,21,24)/t10-,16-/m1/s1.
What are the key properties of 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide has a molecular weight of 385.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 126353801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).