(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium

C32H30F9N4O5+ — CID 176943940

IUPAC(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2/C(=[N+](/Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C32H29F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22H,3-6,9,14,17H2,1-2H3/p+1/t22-/m1/s1
InChIKeyMCHWTHROITVSGS-JOCHJYFZSA-O
MW721.60 g/mol
LogP8.26
Rot. Bonds10

About (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium

(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium (PubChem CID 176943940) has the molecular formula C32H30F9N4O5+ and a molecular weight of 721.60 g/mol. Its IUPAC name is (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium.

Molecular Properties

Compound Name(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium
PubChem CID176943940
Molecular FormulaC32H30F9N4O5+
Molecular Weight721.60 g/mol
Exact Mass721.21
IUPAC Name(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2/C(=[N+](/Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C32H29F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22H,3-6,9,14,17H2,1-2H3/p+1/t22-/m1/s1
InChIKeyMCHWTHROITVSGS-JOCHJYFZSA-O
XLogP8.26
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.60
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium?
The IUPAC name of (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium (CID 176943940) is (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium.
What is the SMILES notation for (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium?
The canonical SMILES for (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium is CCOC(=O)N1c2ccc(C(F)(F)F)cc2/C(=[N+](/Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC.
What is the InChIKey of (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium?
The InChIKey is MCHWTHROITVSGS-JOCHJYFZSA-O. The full InChI is InChI=1S/C32H29F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22H,3-6,9,14,17H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium?
(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium has a molecular weight of 721.60 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium is sourced from PubChem (CID 176943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).