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

C32H31F9N4O6 — CID 16725510

IUPAC4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
InChIInChI=1S/C32H31F9N4O6/c1-2-21-15-23(22-14-18(30(33,34)35)5-6-25(22)45(21)29(49)51-8-3-4-27(47)48)43-28-42-16-26(50-9-7-46)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h5-6,10-11,13-14,16,21,23,46H,2-4,7-9,12,15H2,1H3,(H,47,48)(H,42,43,44)/t21-,23+/m1/s1
InChIKeyYPKSKQWTHDGQDG-GGAORHGYSA-N
MW738.60 g/mol
LogP7.64
Rot. Bonds12

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

4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 16725510) has the molecular formula C32H31F9N4O6 and a molecular weight of 738.60 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
PubChem CID16725510
Molecular FormulaC32H31F9N4O6
Molecular Weight738.60 g/mol
Exact Mass738.21
IUPAC Name4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O
InChIInChI=1S/C32H31F9N4O6/c1-2-21-15-23(22-14-18(30(33,34)35)5-6-25(22)45(21)29(49)51-8-3-4-27(47)48)43-28-42-16-26(50-9-7-46)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h5-6,10-11,13-14,16,21,23,46H,2-4,7-9,12,15H2,1H3,(H,47,48)(H,42,43,44)/t21-,23+/m1/s1
InChIKeyYPKSKQWTHDGQDG-GGAORHGYSA-N
XLogP7.64
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.60
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The IUPAC name of 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 16725510) is 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.
What is the SMILES notation for 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The canonical SMILES for 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The InChIKey is YPKSKQWTHDGQDG-GGAORHGYSA-N. The full InChI is InChI=1S/C32H31F9N4O6/c1-2-21-15-23(22-14-18(30(33,34)35)5-6-25(22)45(21)29(49)51-8-3-4-27(47)48)43-28-42-16-26(50-9-7-46)24(44-28)12-17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h5-6,10-11,13-14,16,21,23,46H,2-4,7-9,12,15H2,1H3,(H,47,48)(H,42,43,44)/t21-,23+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 738.60 g/mol, XLogP of 7.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 16725510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).