trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine

C25H28F3N3O2 — CID 11419776

IUPACtrans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc(OC(F)(F)F)c4)C3)nc2c1
InChIInChI=1S/C25H28F3N3O2/c1-16-11-24(31-23-14-20(32-2)9-10-22(16)23)30-19-7-4-6-18(13-19)29-15-17-5-3-8-21(12-17)33-25(26,27)28/h3,5,8-12,14,18-19,29H,4,6-7,13,15H2,1-2H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyRIMABVFMBXYCGG-OALUTQOASA-N
MW459.51 g/mol
LogP5.96
Rot. Bonds7

About trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine

trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine (PubChem CID 11419776) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine
PubChem CID11419776
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Nametrans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc(OC(F)(F)F)c4)C3)nc2c1
InChIInChI=1S/C25H28F3N3O2/c1-16-11-24(31-23-14-20(32-2)9-10-22(16)23)30-19-7-4-6-18(13-19)29-15-17-5-3-8-21(12-17)33-25(26,27)28/h3,5,8-12,14,18-19,29H,4,6-7,13,15H2,1-2H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyRIMABVFMBXYCGG-OALUTQOASA-N
XLogP5.96
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine (CID 11419776) is trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc(OC(F)(F)F)c4)C3)nc2c1.
What is the InChIKey of trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine?
The InChIKey is RIMABVFMBXYCGG-OALUTQOASA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-16-11-24(31-23-14-20(32-2)9-10-22(16)23)30-19-7-4-6-18(13-19)29-15-17-5-3-8-21(12-17)33-25(26,27)28/h3,5,8-12,14,18-19,29H,4,6-7,13,15H2,1-2H3,(H,30,31)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine?
trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine has a molecular weight of 459.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(7-methoxy-4-methylquinolin-2-yl)-3-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 11419776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).