3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid

C32H31F9N4O6 — CID 16725421

IUPAC3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O
InChIInChI=1S/C32H31F9N4O6/c1-3-21-15-23(22-14-18(30(33,34)35)4-5-25(22)45(21)29(48)51-7-6-27(46)47)43-28-42-16-26(50-9-8-49-2)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h4-5,10-11,13-14,16,21,23H,3,6-9,12,15H2,1-2H3,(H,46,47)(H,42,43,44)/t21-,23+/m1/s1
InChIKeyHCRZZKPPRMGRKL-GGAORHGYSA-N
MW738.60 g/mol
LogP7.90
Rot. Bonds12

About 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid

3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (PubChem CID 16725421) has the molecular formula C32H31F9N4O6 and a molecular weight of 738.60 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
PubChem CID16725421
Molecular FormulaC32H31F9N4O6
Molecular Weight738.60 g/mol
Exact Mass738.21
IUPAC Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O
InChIInChI=1S/C32H31F9N4O6/c1-3-21-15-23(22-14-18(30(33,34)35)4-5-25(22)45(21)29(48)51-7-6-27(46)47)43-28-42-16-26(50-9-8-49-2)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h4-5,10-11,13-14,16,21,23H,3,6-9,12,15H2,1-2H3,(H,46,47)(H,42,43,44)/t21-,23+/m1/s1
InChIKeyHCRZZKPPRMGRKL-GGAORHGYSA-N
XLogP7.90
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.60
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (CID 16725421) is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid?
The InChIKey is HCRZZKPPRMGRKL-GGAORHGYSA-N. The full InChI is InChI=1S/C32H31F9N4O6/c1-3-21-15-23(22-14-18(30(33,34)35)4-5-25(22)45(21)29(48)51-7-6-27(46)47)43-28-42-16-26(50-9-8-49-2)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h4-5,10-11,13-14,16,21,23H,3,6-9,12,15H2,1-2H3,(H,46,47)(H,42,43,44)/t21-,23+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid?
3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid has a molecular weight of 738.60 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 16725421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).