4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid

C36H37F3N6O5 — CID 155060063

IUPAC4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)O)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C36H37F3N6O5/c1-24-31(19-30(21-40-24)42-33(46)27-3-2-4-29(17-27)36(37,38)39)28-18-32(44-13-15-49-16-14-44)34(41-20-28)50-23-26-7-5-25(6-8-26)22-43-9-11-45(12-10-43)35(47)48/h2-8,17-21H,9-16,22-23H2,1H3,(H,42,46)(H,47,48)
InChIKeyJFSTXTBMIJSZLP-UHFFFAOYSA-N
MW690.72 g/mol
LogP5.93
Rot. Bonds9

About 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 155060063) has the molecular formula C36H37F3N6O5 and a molecular weight of 690.72 g/mol. Its IUPAC name is 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID155060063
Molecular FormulaC36H37F3N6O5
Molecular Weight690.72 g/mol
Exact Mass690.28
IUPAC Name4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)O)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C36H37F3N6O5/c1-24-31(19-30(21-40-24)42-33(46)27-3-2-4-29(17-27)36(37,38)39)28-18-32(44-13-15-49-16-14-44)34(41-20-28)50-23-26-7-5-25(6-8-26)22-43-9-11-45(12-10-43)35(47)48/h2-8,17-21H,9-16,22-23H2,1H3,(H,42,46)(H,47,48)
InChIKeyJFSTXTBMIJSZLP-UHFFFAOYSA-N
XLogP5.93
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 155060063) is 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)O)CC3)cc2)c(N2CCOCC2)c1.
What is the InChIKey of 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is JFSTXTBMIJSZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O5/c1-24-31(19-30(21-40-24)42-33(46)27-3-2-4-29(17-27)36(37,38)39)28-18-32(44-13-15-49-16-14-44)34(41-20-28)50-23-26-7-5-25(6-8-26)22-43-9-11-45(12-10-43)35(47)48/h2-8,17-21H,9-16,22-23H2,1H3,(H,42,46)(H,47,48).
What are the key properties of 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 690.72 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155060063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).