tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate

C42H51Cl2F3N4O4S — CID 126655927

IUPACtert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OCCC(C)(C)n1c(=O)cc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C42H51Cl2F3N4O4S/c1-39(2,3)55-38(53)48-26-41(6,7)54-23-20-40(4,5)51-35-17-12-29(37(27-8-13-30(43)14-9-27)28-10-15-31(44)16-11-28)24-33(35)34(25-36(51)52)49-32-18-21-50(22-19-32)56-42(45,46)47/h8-17,24-25,32,37,49H,18-23,26H2,1-7H3,(H,48,53)
InChIKeyHMLCJLGHXIGVQM-UHFFFAOYSA-N
MW835.86 g/mol
LogP10.98
Rot. Bonds13

About tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate (PubChem CID 126655927) has the molecular formula C42H51Cl2F3N4O4S and a molecular weight of 835.86 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate
PubChem CID126655927
Molecular FormulaC42H51Cl2F3N4O4S
Molecular Weight835.86 g/mol
Exact Mass834.30
IUPAC Nametert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OCCC(C)(C)n1c(=O)cc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C42H51Cl2F3N4O4S/c1-39(2,3)55-38(53)48-26-41(6,7)54-23-20-40(4,5)51-35-17-12-29(37(27-8-13-30(43)14-9-27)28-10-15-31(44)16-11-28)24-33(35)34(25-36(51)52)49-32-18-21-50(22-19-32)56-42(45,46)47/h8-17,24-25,32,37,49H,18-23,26H2,1-7H3,(H,48,53)
InChIKeyHMLCJLGHXIGVQM-UHFFFAOYSA-N
XLogP10.98
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.86
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-1-yl]acetamide
CID 158254602
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
CID 145265505
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine
CID 145265506
6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
CID 118323989
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 126630175
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
6-[bis(4-chlorophenyl)methyl]-2-(4-propan-2-yloxybutan-2-yloxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
CID 162598573
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029
tert-butyl N-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 56771223
1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118916114
6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-4-amine
CID 162207082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate (CID 126655927) is tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)OCCC(C)(C)n1c(=O)cc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate?
The InChIKey is HMLCJLGHXIGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51Cl2F3N4O4S/c1-39(2,3)55-38(53)48-26-41(6,7)54-23-20-40(4,5)51-35-17-12-29(37(27-8-13-30(43)14-9-27)28-10-15-31(44)16-11-28)24-33(35)34(25-36(51)52)49-32-18-21-50(22-19-32)56-42(45,46)47/h8-17,24-25,32,37,49H,18-23,26H2,1-7H3,(H,48,53).
What are the key properties of tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate?
tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate has a molecular weight of 835.86 g/mol, XLogP of 10.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[6-[bis(4-chlorophenyl)methyl]-2-oxo-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-1-yl]-3-methylbutoxy]-2-methylpropyl]carbamate is sourced from PubChem (CID 126655927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).