methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate

C30H30F3N3O2 — CID 155133681

IUPACmethyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3N3O2/c1-38-28(37)26-3-2-8-34-27(26)36-25-13-22(30(31,32)33)12-24(14-25)35-23-6-4-21(5-7-23)29-15-18-9-19(16-29)11-20(10-18)17-29/h2-8,12-14,18-20,35H,9-11,15-17H2,1H3,(H,34,36)
InChIKeyRVXNVOVSACDUHQ-UHFFFAOYSA-N
MW521.58 g/mol
LogP7.84
Rot. Bonds6

About methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate

methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 155133681) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID155133681
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Namemethyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3N3O2/c1-38-28(37)26-3-2-8-34-27(26)36-25-13-22(30(31,32)33)12-24(14-25)35-23-6-4-21(5-7-23)29-15-18-9-19(16-29)11-20(10-18)17-29/h2-8,12-14,18-20,35H,9-11,15-17H2,1H3,(H,34,36)
InChIKeyRVXNVOVSACDUHQ-UHFFFAOYSA-N
XLogP7.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate with MolForge

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Related Compounds

Morniflumate
CID 72106
FG 5893
CID 127728
Methyl 2-[3-(trifluoromethyl)anilino]nicotinate
CID 527328
2-(2,6-Difluoro-3-methyl-4-phenylanilino)pyridine-3-carboxylic acid
CID 24988658
2-[2,6-Difluoro-4-(2-methylphenyl)anilino]pyridine-3-carboxylic acid
CID 24989027
US9868726, Example 73
CID 121267845
US9868726, Example 74
CID 121267862
3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(4-morpholinyl)ethyl ester, hydrochloride (1:1)
CID 90114
Nicotinic acid, 2-(4-biphenylylamino)-
CID 214598
Prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate
CID 118705754
Methyl 2-(adamantane-1-carbonylamino)pyridine-3-carboxylate
CID 155558946
methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate
CID 155816686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 155133681) is methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is RVXNVOVSACDUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c1-38-28(37)26-3-2-8-34-27(26)36-25-13-22(30(31,32)33)12-24(14-25)35-23-6-4-21(5-7-23)29-15-18-9-19(16-29)11-20(10-18)17-29/h2-8,12-14,18-20,35H,9-11,15-17H2,1H3,(H,34,36).
What are the key properties of methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1-adamantyl)anilino]-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).