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

C28H29F6N3 — CID 57486823

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C28H29F6N3/c1-17-3-2-4-21-11-22(26(36-25(17)21)37(15-18-5-6-18)16-19-7-8-19)14-35-13-20-9-23(27(29,30)31)12-24(10-20)28(32,33)34/h2-4,9-12,18-19,35H,5-8,13-16H2,1H3
InChIKeyNNSODDJGKBWEJG-UHFFFAOYSA-N
MW521.55 g/mol
LogP7.50
Rot. Bonds9

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 57486823) has the molecular formula C28H29F6N3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID57486823
Molecular FormulaC28H29F6N3
Molecular Weight521.55 g/mol
Exact Mass521.23
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C28H29F6N3/c1-17-3-2-4-21-11-22(26(36-25(17)21)37(15-18-5-6-18)16-19-7-8-19)14-35-13-20-9-23(27(29,30)31)12-24(10-20)28(32,33)34/h2-4,9-12,18-19,35H,5-8,13-16H2,1H3
InChIKeyNNSODDJGKBWEJG-UHFFFAOYSA-N
XLogP7.50
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 57486823) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is NNSODDJGKBWEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3/c1-17-3-2-4-21-11-22(26(36-25(17)21)37(15-18-5-6-18)16-19-7-8-19)14-35-13-20-9-23(27(29,30)31)12-24(10-20)28(32,33)34/h2-4,9-12,18-19,35H,5-8,13-16H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 521.55 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 57486823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).