3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine

C32H29BrF6N4 — CID 57444415

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C32H29BrF6N4/c1-18-3-2-4-22-13-23(30(41-28(18)22)42-29(20-5-6-20)21-7-8-21)17-43(27-10-9-26(33)15-40-27)16-19-11-24(31(34,35)36)14-25(12-19)32(37,38)39/h2-4,9-15,20-21,29H,5-8,16-17H2,1H3,(H,41,42)
InChIKeyLWKMBLGCZUURNZ-UHFFFAOYSA-N
MW663.50 g/mol
LogP9.55
Rot. Bonds9

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 57444415) has the molecular formula C32H29BrF6N4 and a molecular weight of 663.50 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID57444415
Molecular FormulaC32H29BrF6N4
Molecular Weight663.50 g/mol
Exact Mass662.15
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C32H29BrF6N4/c1-18-3-2-4-22-13-23(30(41-28(18)22)42-29(20-5-6-20)21-7-8-21)17-43(27-10-9-26(33)15-40-27)16-19-11-24(31(34,35)36)14-25(12-19)32(37,38)39/h2-4,9-15,20-21,29H,5-8,16-17H2,1H3,(H,41,42)
InChIKeyLWKMBLGCZUURNZ-UHFFFAOYSA-N
XLogP9.55
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.50
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine (CID 57444415) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(NC(C3CC3)C3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is LWKMBLGCZUURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrF6N4/c1-18-3-2-4-22-13-23(30(41-28(18)22)42-29(20-5-6-20)21-7-8-21)17-43(27-10-9-26(33)15-40-27)16-19-11-24(31(34,35)36)14-25(12-19)32(37,38)39/h2-4,9-15,20-21,29H,5-8,16-17H2,1H3,(H,41,42).
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 663.50 g/mol, XLogP of 9.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 57444415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).