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

C26H29F3N4O4 — CID 67025954

IUPAC(2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)OCC(N)=O)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H29F3N4O4/c1-16-13-20(17-5-4-6-18(14-17)26(27,28)29)23(25(36)37-15-21(30)34)31-22(16)24(35)33-11-7-19(8-12-33)32-9-2-3-10-32/h4-6,13-14,19H,2-3,7-12,15H2,1H3,(H2,30,34)
InChIKeyZIKOPCMFWCZNGW-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.42
Rot. Bonds6

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

(2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 67025954) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID67025954
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name(2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)OCC(N)=O)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H29F3N4O4/c1-16-13-20(17-5-4-6-18(14-17)26(27,28)29)23(25(36)37-15-21(30)34)31-22(16)24(35)33-11-7-19(8-12-33)32-9-2-3-10-32/h4-6,13-14,19H,2-3,7-12,15H2,1H3,(H2,30,34)
InChIKeyZIKOPCMFWCZNGW-UHFFFAOYSA-N
XLogP3.42
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 67025954) is (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is Cc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)OCC(N)=O)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is ZIKOPCMFWCZNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16-13-20(17-5-4-6-18(14-17)26(27,28)29)23(25(36)37-15-21(30)34)31-22(16)24(35)33-11-7-19(8-12-33)32-9-2-3-10-32/h4-6,13-14,19H,2-3,7-12,15H2,1H3,(H2,30,34).
What are the key properties of (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
(2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 5-methyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 67025954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).