4-[(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]oxybutanoic acid

C33H33F9N4O6 — CID 16725446

IUPAC4-[(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]oxybutanoic 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)OCCCC(=O)O
InChIInChI=1S/C33H33F9N4O6/c1-3-22-16-24(23-15-19(31(34,35)36)6-7-26(23)46(22)30(49)52-8-4-5-28(47)48)44-29-43-17-27(51-10-9-50-2)25(45-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h6-7,11-12,14-15,17,22,24H,3-5,8-10,13,16H2,1-2H3,(H,47,48)(H,43,44,45)/t22-,24+/m1/s1
InChIKeyICWIQWITHUNRCQ-VWNXMTODSA-N
MW752.63 g/mol
LogP8.29
Rot. Bonds13

About 4-[(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]oxybutanoic acid

4-[(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]oxybutanoic acid (PubChem CID 16725446) has the molecular formula C33H33F9N4O6 and a molecular weight of 752.63 g/mol. Its IUPAC name is 4-[(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]oxybutanoic acid.

Molecular Properties

Compound Name4-[(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]oxybutanoic acid
PubChem CID16725446
Molecular FormulaC33H33F9N4O6
Molecular Weight752.63 g/mol
Exact Mass752.23
IUPAC Name4-[(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]oxybutanoic 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)OCCCC(=O)O
InChIInChI=1S/C33H33F9N4O6/c1-3-22-16-24(23-15-19(31(34,35)36)6-7-26(23)46(22)30(49)52-8-4-5-28(47)48)44-29-43-17-27(51-10-9-50-2)25(45-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h6-7,11-12,14-15,17,22,24H,3-5,8-10,13,16H2,1-2H3,(H,47,48)(H,43,44,45)/t22-,24+/m1/s1
InChIKeyICWIQWITHUNRCQ-VWNXMTODSA-N
XLogP8.29
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.63
LogP ≤ 58.29
H-Bond Donors ≤ 52
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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 16725446) is 4-[(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]oxybutanoic acid.
What is the SMILES notation for 4-[(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]oxybutanoic acid?
The canonical SMILES for 4-[(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]oxybutanoic 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)OCCCC(=O)O.
What is the InChIKey of 4-[(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]oxybutanoic acid?
The InChIKey is ICWIQWITHUNRCQ-VWNXMTODSA-N. The full InChI is InChI=1S/C33H33F9N4O6/c1-3-22-16-24(23-15-19(31(34,35)36)6-7-26(23)46(22)30(49)52-8-4-5-28(47)48)44-29-43-17-27(51-10-9-50-2)25(45-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h6-7,11-12,14-15,17,22,24H,3-5,8-10,13,16H2,1-2H3,(H,47,48)(H,43,44,45)/t22-,24+/m1/s1.
What are the key properties of 4-[(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]oxybutanoic acid?
4-[(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]oxybutanoic acid has a molecular weight of 752.63 g/mol, XLogP of 8.29, 13 rotatable bonds, 2 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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 16725446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).