5-[(2R,4S)-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]oxypentanoic acid

C33H33F9N4O6 — CID 11629162

IUPAC5-[(2R,4S)-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]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C33H33F9N4O6/c1-2-23-15-27(25-14-20(31(34,35)36)6-7-26(25)46(23)30(50)52-9-4-3-5-28(48)49)45(29-43-16-24(17-44-29)51-10-8-47)18-19-11-21(32(37,38)39)13-22(12-19)33(40,41)42/h6-7,11-14,16-17,23,27,47H,2-5,8-10,15,18H2,1H3,(H,48,49)/t23-,27+/m1/s1
InChIKeyNONDQKZZDYCCQO-KCWPFWIISA-N
MW752.63 g/mol
LogP8.03
Rot. Bonds13

About 5-[(2R,4S)-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]oxypentanoic acid

5-[(2R,4S)-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]oxypentanoic acid (PubChem CID 11629162) has the molecular formula C33H33F9N4O6 and a molecular weight of 752.63 g/mol. Its IUPAC name is 5-[(2R,4S)-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]oxypentanoic acid.

Molecular Properties

Compound Name5-[(2R,4S)-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]oxypentanoic acid
PubChem CID11629162
Molecular FormulaC33H33F9N4O6
Molecular Weight752.63 g/mol
Exact Mass752.23
IUPAC Name5-[(2R,4S)-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]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C33H33F9N4O6/c1-2-23-15-27(25-14-20(31(34,35)36)6-7-26(25)46(23)30(50)52-9-4-3-5-28(48)49)45(29-43-16-24(17-44-29)51-10-8-47)18-19-11-21(32(37,38)39)13-22(12-19)33(40,41)42/h6-7,11-14,16-17,23,27,47H,2-5,8-10,15,18H2,1H3,(H,48,49)/t23-,27+/m1/s1
InChIKeyNONDQKZZDYCCQO-KCWPFWIISA-N
XLogP8.03
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.63
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(2R,4S)-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]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-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]oxypentanoic acid?
The IUPAC name of 5-[(2R,4S)-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]oxypentanoic acid (CID 11629162) is 5-[(2R,4S)-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]oxypentanoic acid.
What is the SMILES notation for 5-[(2R,4S)-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]oxypentanoic acid?
The canonical SMILES for 5-[(2R,4S)-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]oxypentanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O.
What is the InChIKey of 5-[(2R,4S)-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]oxypentanoic acid?
The InChIKey is NONDQKZZDYCCQO-KCWPFWIISA-N. The full InChI is InChI=1S/C33H33F9N4O6/c1-2-23-15-27(25-14-20(31(34,35)36)6-7-26(25)46(23)30(50)52-9-4-3-5-28(48)49)45(29-43-16-24(17-44-29)51-10-8-47)18-19-11-21(32(37,38)39)13-22(12-19)33(40,41)42/h6-7,11-14,16-17,23,27,47H,2-5,8-10,15,18H2,1H3,(H,48,49)/t23-,27+/m1/s1.
What are the key properties of 5-[(2R,4S)-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]oxypentanoic acid?
5-[(2R,4S)-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]oxypentanoic acid has a molecular weight of 752.63 g/mol, XLogP of 8.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-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]oxypentanoic acid is sourced from PubChem (CID 11629162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).