6-[(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]oxyhexanoic acid

C35H37F9N4O6 — CID 86611993

IUPAC6-[(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]oxyhexanoic 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)OCCCCCC(=O)O
InChIInChI=1S/C35H37F9N4O6/c1-3-24-18-26(25-17-21(33(36,37)38)8-9-28(25)48(24)32(51)54-10-6-4-5-7-30(49)50)46-31-45-19-29(53-12-11-52-2)27(47-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h8-9,13-14,16-17,19,24,26H,3-7,10-12,15,18H2,1-2H3,(H,49,50)(H,45,46,47)/t24-,26+/m1/s1
InChIKeyCLBNZZJLZXMTRI-RSXGOPAZSA-N
MW780.68 g/mol
LogP9.07
Rot. Bonds15

About 6-[(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]oxyhexanoic acid

6-[(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]oxyhexanoic acid (PubChem CID 86611993) has the molecular formula C35H37F9N4O6 and a molecular weight of 780.68 g/mol. Its IUPAC name is 6-[(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]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(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]oxyhexanoic acid
PubChem CID86611993
Molecular FormulaC35H37F9N4O6
Molecular Weight780.68 g/mol
Exact Mass780.26
IUPAC Name6-[(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]oxyhexanoic 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)OCCCCCC(=O)O
InChIInChI=1S/C35H37F9N4O6/c1-3-24-18-26(25-17-21(33(36,37)38)8-9-28(25)48(24)32(51)54-10-6-4-5-7-30(49)50)46-31-45-19-29(53-12-11-52-2)27(47-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h8-9,13-14,16-17,19,24,26H,3-7,10-12,15,18H2,1-2H3,(H,49,50)(H,45,46,47)/t24-,26+/m1/s1
InChIKeyCLBNZZJLZXMTRI-RSXGOPAZSA-N
XLogP9.07
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.68
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(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]oxyhexanoic 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 6-[(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]oxyhexanoic acid?
The IUPAC name of 6-[(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]oxyhexanoic acid (CID 86611993) is 6-[(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]oxyhexanoic acid.
What is the SMILES notation for 6-[(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]oxyhexanoic acid?
The canonical SMILES for 6-[(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]oxyhexanoic 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)OCCCCCC(=O)O.
What is the InChIKey of 6-[(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]oxyhexanoic acid?
The InChIKey is CLBNZZJLZXMTRI-RSXGOPAZSA-N. The full InChI is InChI=1S/C35H37F9N4O6/c1-3-24-18-26(25-17-21(33(36,37)38)8-9-28(25)48(24)32(51)54-10-6-4-5-7-30(49)50)46-31-45-19-29(53-12-11-52-2)27(47-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h8-9,13-14,16-17,19,24,26H,3-7,10-12,15,18H2,1-2H3,(H,49,50)(H,45,46,47)/t24-,26+/m1/s1.
What are the key properties of 6-[(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]oxyhexanoic acid?
6-[(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]oxyhexanoic acid has a molecular weight of 780.68 g/mol, XLogP of 9.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]oxyhexanoic acid is sourced from PubChem (CID 86611993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).