ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate

C33H37F6N7O2 — CID 86626460

IUPACethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate
SMILESCCCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C(C)(C)C(=O)OCC)n1
InChIInChI=1S/C33H37F6N7O2/c1-5-13-44(18-21-11-12-21)28-24(16-23-9-7-8-10-27(23)40-28)20-45(30-41-43-46(42-30)31(3,4)29(47)48-6-2)19-22-14-25(32(34,35)36)17-26(15-22)33(37,38)39/h7-10,14-17,21H,5-6,11-13,18-20H2,1-4H3
InChIKeyJJEOJXZIDVAMRS-UHFFFAOYSA-N
MW677.69 g/mol
LogP7.39
Rot. Bonds13

About ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate

ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate (PubChem CID 86626460) has the molecular formula C33H37F6N7O2 and a molecular weight of 677.69 g/mol. Its IUPAC name is ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate
PubChem CID86626460
Molecular FormulaC33H37F6N7O2
Molecular Weight677.69 g/mol
Exact Mass677.29
IUPAC Nameethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate
SMILESCCCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C(C)(C)C(=O)OCC)n1
InChIInChI=1S/C33H37F6N7O2/c1-5-13-44(18-21-11-12-21)28-24(16-23-9-7-8-10-27(23)40-28)20-45(30-41-43-46(42-30)31(3,4)29(47)48-6-2)19-22-14-25(32(34,35)36)17-26(15-22)33(37,38)39/h7-10,14-17,21H,5-6,11-13,18-20H2,1-4H3
InChIKeyJJEOJXZIDVAMRS-UHFFFAOYSA-N
XLogP7.39
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate (CID 86626460) is ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate is CCCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C(C)(C)C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate?
The InChIKey is JJEOJXZIDVAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N7O2/c1-5-13-44(18-21-11-12-21)28-24(16-23-9-7-8-10-27(23)40-28)20-45(30-41-43-46(42-30)31(3,4)29(47)48-6-2)19-22-14-25(32(34,35)36)17-26(15-22)33(37,38)39/h7-10,14-17,21H,5-6,11-13,18-20H2,1-4H3.
What are the key properties of ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate?
ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate has a molecular weight of 677.69 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]tetrazol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 86626460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).