methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate

C29H29F9N6O4 — CID 76839099

IUPACmethyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(OC(F)(F)F)ccc2N1C(=O)CCCC(=O)OC
InChIInChI=1S/C29H29F9N6O4/c1-4-19-13-23(21-14-20(48-29(36,37)38)8-9-22(21)44(19)24(45)6-5-7-25(46)47-3)43(26-39-41-42(2)40-26)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h8-12,14,19,23H,4-7,13,15H2,1-3H3
InChIKeyKMSBKGBXZKXBMU-UHFFFAOYSA-N
MW696.57 g/mol
LogP6.75
Rot. Bonds10

About methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate

methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate (PubChem CID 76839099) has the molecular formula C29H29F9N6O4 and a molecular weight of 696.57 g/mol. Its IUPAC name is methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate
PubChem CID76839099
Molecular FormulaC29H29F9N6O4
Molecular Weight696.57 g/mol
Exact Mass696.21
IUPAC Namemethyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(OC(F)(F)F)ccc2N1C(=O)CCCC(=O)OC
InChIInChI=1S/C29H29F9N6O4/c1-4-19-13-23(21-14-20(48-29(36,37)38)8-9-22(21)44(19)24(45)6-5-7-25(46)47-3)43(26-39-41-42(2)40-26)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h8-12,14,19,23H,4-7,13,15H2,1-3H3
InChIKeyKMSBKGBXZKXBMU-UHFFFAOYSA-N
XLogP6.75
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate (CID 76839099) is methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(OC(F)(F)F)ccc2N1C(=O)CCCC(=O)OC.
What is the InChIKey of methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate?
The InChIKey is KMSBKGBXZKXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F9N6O4/c1-4-19-13-23(21-14-20(48-29(36,37)38)8-9-22(21)44(19)24(45)6-5-7-25(46)47-3)43(26-39-41-42(2)40-26)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h8-12,14,19,23H,4-7,13,15H2,1-3H3.
What are the key properties of methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate?
methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate has a molecular weight of 696.57 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 76839099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).