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

C32H32F3N5O2 — CID 68866101

IUPACN-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NCc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C32H32F3N5O2/c1-21-13-30(28-9-5-6-10-29(28)37-21)38-24-14-23(32(33,34)35)15-27(16-24)42-12-11-39-19-26-17-25(39)20-40(26)31(41)36-18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,36,41)(H,37,38)
InChIKeyVVUOVKRXFPFNBP-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.35
Rot. Bonds8

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

N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 68866101) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID68866101
Molecular FormulaC32H32F3N5O2
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC NameN-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NCc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C32H32F3N5O2/c1-21-13-30(28-9-5-6-10-29(28)37-21)38-24-14-23(32(33,34)35)15-27(16-24)42-12-11-39-19-26-17-25(39)20-40(26)31(41)36-18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,36,41)(H,37,38)
InChIKeyVVUOVKRXFPFNBP-UHFFFAOYSA-N
XLogP6.35
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 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) is N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(Nc2cc(OCCN3CC4CC3CN4C(=O)NCc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VVUOVKRXFPFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-21-13-30(28-9-5-6-10-29(28)37-21)38-24-14-23(32(33,34)35)15-27(16-24)42-12-11-39-19-26-17-25(39)20-40(26)31(41)36-18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,36,41)(H,37,38).
What are the key properties of N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 68866101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).