N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C29H36Cl2F3N5O2 — CID 68866247

IUPACN-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C29H34F3N5O2.2ClH/c1-18-11-26(24-7-5-6-8-25(24)33-18)34-20-12-19(29(30,31)32)13-23(14-20)39-10-9-36-16-22-15-21(36)17-37(22)27(38)35-28(2,3)4;;/h5-8,11-14,21-22H,9-10,15-17H2,1-4H3,(H,33,34)(H,35,38);2*1H
InChIKeyPRRBDQUECKDHQQ-UHFFFAOYSA-N
MW614.54 g/mol
LogP6.79
Rot. Bonds6

About N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 68866247) has the molecular formula C29H36Cl2F3N5O2 and a molecular weight of 614.54 g/mol. Its IUPAC name is N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID68866247
Molecular FormulaC29H36Cl2F3N5O2
Molecular Weight614.54 g/mol
Exact Mass613.22
IUPAC NameN-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C29H34F3N5O2.2ClH/c1-18-11-26(24-7-5-6-8-25(24)33-18)34-20-12-19(29(30,31)32)13-23(14-20)39-10-9-36-16-22-15-21(36)17-37(22)27(38)35-28(2,3)4;;/h5-8,11-14,21-22H,9-10,15-17H2,1-4H3,(H,33,34)(H,35,38);2*1H
InChIKeyPRRBDQUECKDHQQ-UHFFFAOYSA-N
XLogP6.79
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 69206516
N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 68866101
N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59648453
N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59644262
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206492
3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
CID 25265390
N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 71137961
N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 143796536
N-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-propan-2-ylquinolin-4-amine
CID 59644304
N-[3-[(3R)-1-benzhydrylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206510
4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 68866247) is N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is Cc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)c2ccccc2n1.Cl.Cl.
What is the InChIKey of N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is PRRBDQUECKDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2.2ClH/c1-18-11-26(24-7-5-6-8-25(24)33-18)34-20-12-19(29(30,31)32)13-23(14-20)39-10-9-36-16-22-15-21(36)17-37(22)27(38)35-28(2,3)4;;/h5-8,11-14,21-22H,9-10,15-17H2,1-4H3,(H,33,34)(H,35,38);2*1H.
What are the key properties of N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 614.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68866247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).