3-[(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]oxypropanoic acid

C31H29F9N4O6 — CID 11614652

IUPAC3-[(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]oxypropanoic 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)OCCC(=O)O
InChIInChI=1S/C31H29F9N4O6/c1-2-21-13-25(23-12-18(29(32,33)34)3-4-24(23)44(21)28(48)50-7-5-26(46)47)43(27-41-14-22(15-42-27)49-8-6-45)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h3-4,9-12,14-15,21,25,45H,2,5-8,13,16H2,1H3,(H,46,47)/t21-,25+/m1/s1
InChIKeyDYPCCYVIKOMNEE-BWKNWUBXSA-N
MW724.58 g/mol
LogP7.25
Rot. Bonds11

About 3-[(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]oxypropanoic acid

3-[(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]oxypropanoic acid (PubChem CID 11614652) has the molecular formula C31H29F9N4O6 and a molecular weight of 724.58 g/mol. Its IUPAC name is 3-[(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]oxypropanoic acid.

Molecular Properties

Compound Name3-[(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]oxypropanoic acid
PubChem CID11614652
Molecular FormulaC31H29F9N4O6
Molecular Weight724.58 g/mol
Exact Mass724.19
IUPAC Name3-[(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]oxypropanoic 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)OCCC(=O)O
InChIInChI=1S/C31H29F9N4O6/c1-2-21-13-25(23-12-18(29(32,33)34)3-4-24(23)44(21)28(48)50-7-5-26(46)47)43(27-41-14-22(15-42-27)49-8-6-45)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h3-4,9-12,14-15,21,25,45H,2,5-8,13,16H2,1H3,(H,46,47)/t21-,25+/m1/s1
InChIKeyDYPCCYVIKOMNEE-BWKNWUBXSA-N
XLogP7.25
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.58
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(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]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(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]oxypropanoic acid?
The IUPAC name of 3-[(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]oxypropanoic acid (CID 11614652) is 3-[(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]oxypropanoic acid.
What is the SMILES notation for 3-[(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]oxypropanoic acid?
The canonical SMILES for 3-[(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]oxypropanoic 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)OCCC(=O)O.
What is the InChIKey of 3-[(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]oxypropanoic acid?
The InChIKey is DYPCCYVIKOMNEE-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H29F9N4O6/c1-2-21-13-25(23-12-18(29(32,33)34)3-4-24(23)44(21)28(48)50-7-5-26(46)47)43(27-41-14-22(15-42-27)49-8-6-45)16-17-9-19(30(35,36)37)11-20(10-17)31(38,39)40/h3-4,9-12,14-15,21,25,45H,2,5-8,13,16H2,1H3,(H,46,47)/t21-,25+/m1/s1.
What are the key properties of 3-[(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]oxypropanoic acid?
3-[(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]oxypropanoic acid has a molecular weight of 724.58 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]oxypropanoic acid is sourced from PubChem (CID 11614652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).