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

C32H34F3N3O2 — CID 155133727

IUPACmethyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C)c1cc(N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O2/c1-37(25-8-6-23(7-9-25)31-17-20-11-21(18-31)13-22(12-20)19-31)26-14-24(32(33,34)35)15-27(16-26)38(2)29-28(30(39)40-3)5-4-10-36-29/h4-10,14-16,20-22H,11-13,17-19H2,1-3H3
InChIKeyLUDLJOVAIMLSND-UHFFFAOYSA-N
MW549.64 g/mol
LogP7.89
Rot. Bonds6

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

methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 155133727) has the molecular formula C32H34F3N3O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID155133727
Molecular FormulaC32H34F3N3O2
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Namemethyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C)c1cc(N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O2/c1-37(25-8-6-23(7-9-25)31-17-20-11-21(18-31)13-22(12-20)19-31)26-14-24(32(33,34)35)15-27(16-26)38(2)29-28(30(39)40-3)5-4-10-36-29/h4-10,14-16,20-22H,11-13,17-19H2,1-3H3
InChIKeyLUDLJOVAIMLSND-UHFFFAOYSA-N
XLogP7.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 155133727) is methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1N(C)c1cc(N(C)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is LUDLJOVAIMLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O2/c1-37(25-8-6-23(7-9-25)31-17-20-11-21(18-31)13-22(12-20)19-31)26-14-24(32(33,34)35)15-27(16-26)38(2)29-28(30(39)40-3)5-4-10-36-29/h4-10,14-16,20-22H,11-13,17-19H2,1-3H3.
What are the key properties of methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate?
methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 549.64 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1-adamantyl)-N-methylanilino]-N-methyl-5-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).