tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate

C35H40F6N8O2 — CID 57486796

IUPACtert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C35H40F6N8O2/c1-20-6-5-7-24-16-25(30(43-28(20)24)44-29(22-8-9-22)23-10-11-23)19-48(18-21-14-26(34(36,37)38)17-27(15-21)35(39,40)41)31-45-47-49(46-31)13-12-42-32(50)51-33(2,3)4/h5-7,14-17,22-23,29H,8-13,18-19H2,1-4H3,(H,42,50)(H,43,44)
InChIKeyALUDBMXYTSEECO-UHFFFAOYSA-N
MW718.75 g/mol
LogP7.90
Rot. Bonds12

About tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (PubChem CID 57486796) has the molecular formula C35H40F6N8O2 and a molecular weight of 718.75 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
PubChem CID57486796
Molecular FormulaC35H40F6N8O2
Molecular Weight718.75 g/mol
Exact Mass718.32
IUPAC Nametert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C35H40F6N8O2/c1-20-6-5-7-24-16-25(30(43-28(20)24)44-29(22-8-9-22)23-10-11-23)19-48(18-21-14-26(34(36,37)38)17-27(15-21)35(39,40)41)31-45-47-49(46-31)13-12-42-32(50)51-33(2,3)4/h5-7,14-17,22-23,29H,8-13,18-19H2,1-4H3,(H,42,50)(H,43,44)
InChIKeyALUDBMXYTSEECO-UHFFFAOYSA-N
XLogP7.90
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (CID 57486796) is tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(NC(C3CC3)C3CC3)nc12.
What is the InChIKey of tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The InChIKey is ALUDBMXYTSEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F6N8O2/c1-20-6-5-7-24-16-25(30(43-28(20)24)44-29(22-8-9-22)23-10-11-23)19-48(18-21-14-26(34(36,37)38)17-27(15-21)35(39,40)41)31-45-47-49(46-31)13-12-42-32(50)51-33(2,3)4/h5-7,14-17,22-23,29H,8-13,18-19H2,1-4H3,(H,42,50)(H,43,44).
What are the key properties of tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate has a molecular weight of 718.75 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 57486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).