methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C25H28F3N3O3 — CID 57441164

IUPACmethyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O3/c1-16-14-20(17-6-5-7-18(15-17)25(26,27)28)22(24(33)34-2)29-21(16)23(32)31-12-8-19(9-13-31)30-10-3-4-11-30/h5-7,14-15,19H,3-4,8-13H2,1-2H3
InChIKeyOVTVCSGJGRLOGC-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.56
Rot. Bonds4

About methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 57441164) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID57441164
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Namemethyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O3/c1-16-14-20(17-6-5-7-18(15-17)25(26,27)28)22(24(33)34-2)29-21(16)23(32)31-12-8-19(9-13-31)30-10-3-4-11-30/h5-7,14-15,19H,3-4,8-13H2,1-2H3
InChIKeyOVTVCSGJGRLOGC-UHFFFAOYSA-N
XLogP4.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 57441164) is methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is COC(=O)c1nc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is OVTVCSGJGRLOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-16-14-20(17-6-5-7-18(15-17)25(26,27)28)22(24(33)34-2)29-21(16)23(32)31-12-8-19(9-13-31)30-10-3-4-11-30/h5-7,14-15,19H,3-4,8-13H2,1-2H3.
What are the key properties of methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 57441164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).