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

C33H31BrF6N4 — CID 23729241

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C33H31BrF6N4/c1-20-3-2-4-24-13-25(31(42-30(20)24)44(16-21-5-6-21)17-22-7-8-22)19-43(29-10-9-28(34)15-41-29)18-23-11-26(32(35,36)37)14-27(12-23)33(38,39)40/h2-4,9-15,21-22H,5-8,16-19H2,1H3
InChIKeyNFIJMDSTKCWODJ-UHFFFAOYSA-N
MW677.53 g/mol
LogP9.57
Rot. Bonds10

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729241) has the molecular formula C33H31BrF6N4 and a molecular weight of 677.53 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID23729241
Molecular FormulaC33H31BrF6N4
Molecular Weight677.53 g/mol
Exact Mass676.16
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C33H31BrF6N4/c1-20-3-2-4-24-13-25(31(42-30(20)24)44(16-21-5-6-21)17-22-7-8-22)19-43(29-10-9-28(34)15-41-29)18-23-11-26(32(35,36)37)14-27(12-23)33(38,39)40/h2-4,9-15,21-22H,5-8,16-19H2,1H3
InChIKeyNFIJMDSTKCWODJ-UHFFFAOYSA-N
XLogP9.57
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.53
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-[3-Fluoro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
CID 54675427
2-[3-[3-(4-Fluoro-3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547064
2-[3-[3-(3-Fluoro-5-methylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547280
3-[2-[4-(5-Bromo-2-pyridinyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10478334
5-Bromo-1-(quinolin-8-ylmethyl)pyridin-1-ium-2-amine bromide
CID 16196253
N,N-dimethyl-2-[4-(6-quinolin-8-yl-2-pyridinyl)piperazin-1-yl]ethanamine
CID 45488630
2-[3-[3-[3-(Trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547207
2-[3-(3-m-Tolyl-pyrazin-2-yl)-azetidin-1-yl]-quinoline
CID 58547260
2-[3-[3-(3-Methylphenyl)-2-pyridinyl]azetidin-1-yl]quinoline
CID 58547511
5-Bromo-1-[(6-methylquinolin-8-yl)methyl]pyridin-1-ium-2-amine bromide
CID 16196242
2-(Trifluoromethyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoline
CID 2822627
2-(4-Bromophenyl)-4-phenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424559

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729241) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Br)cn3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is NFIJMDSTKCWODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrF6N4/c1-20-3-2-4-24-13-25(31(42-30(20)24)44(16-21-5-6-21)17-22-7-8-22)19-43(29-10-9-28(34)15-41-29)18-23-11-26(32(35,36)37)14-27(12-23)33(38,39)40/h2-4,9-15,21-22H,5-8,16-19H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 677.53 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 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,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).