1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

C34H34F9N5O5 — CID 87425492

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 87425492) has the molecular formula C34H34F9N5O5 and a molecular weight of 763.66 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• PubChem CID: 87425492
• Molecular Formula: C34H34F9N5O5
• Molecular Weight: 763.66 g/mol
• Exact Mass: 763.24
• IUPAC Name: 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• SMILES: CCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
• InChI: InChI=1S/C34H34F9N5O5/c1-3-23-16-25(24-15-20(32(35,36)37)5-6-27(24)48(23)53-31(51)52-4-2)45-30-44-17-28(47-9-7-19(8-10-47)29(49)50)26(46-30)13-18-11-21(33(38,39)40)14-22(12-18)34(41,42)43/h5-6,11-12,14-15,17,19,23,25H,3-4,7-10,13,16H2,1-2H3,(H,49,50)(H,44,45,46)/t23-,25+/m1/s1
• InChIKey: UHVZUMDVSFQOCG-NOZRDPDXSA-N
• XLogP: 8.65
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.66
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 87425492) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is CCOC(=O)ON1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.

What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The InChIKey is UHVZUMDVSFQOCG-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H34F9N5O5/c1-3-23-16-25(24-15-20(32(35,36)37)5-6-27(24)48(23)53-31(51)52-4-2)45-30-44-17-28(47-9-7-19(8-10-47)29(49)50)26(46-30)13-18-11-21(33(38,39)40)14-22(12-18)34(41,42)43/h5-6,11-12,14-15,17,19,23,25H,3-4,7-10,13,16H2,1-2H3,(H,49,50)(H,44,45,46)/t23-,25+/m1/s1.

What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 763.66 g/mol, XLogP of 8.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87425492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).