N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline

C33H36F4N6O2 — CID 158960049

IUPACN-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1.Fc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1
InChIInChI=1S/C17H18F3N3O.C16H18FN3O/c18-17(19,20)16-6-1-12(10-23-16)9-22-14-4-2-13(3-5-14)15-11-21-7-8-24-15;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,15,21-22H,7-9,11H2;1-6,9,16,18,20H,7-8,10-11H2/t15-;16-/m11/s1
InChIKeyJMMQWELUFVSBEL-MHAOTKKNSA-N
MW624.68 g/mol
LogP5.87
Rot. Bonds8

About N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline

N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline (PubChem CID 158960049) has the molecular formula C33H36F4N6O2 and a molecular weight of 624.68 g/mol. Its IUPAC name is N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline.

Molecular Properties

Compound NameN-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline
PubChem CID158960049
Molecular FormulaC33H36F4N6O2
Molecular Weight624.68 g/mol
Exact Mass624.28
IUPAC NameN-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1.Fc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1
InChIInChI=1S/C17H18F3N3O.C16H18FN3O/c18-17(19,20)16-6-1-12(10-23-16)9-22-14-4-2-13(3-5-14)15-11-21-7-8-24-15;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,15,21-22H,7-9,11H2;1-6,9,16,18,20H,7-8,10-11H2/t15-;16-/m11/s1
InChIKeyJMMQWELUFVSBEL-MHAOTKKNSA-N
XLogP5.87
TPSA92.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline with MolForge

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Related Compounds

N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325601
2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridin-3-amine
CID 68325685
4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]aniline
CID 68325788
5-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridin-3-amine
CID 68325813
1-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
CID 71086951
1-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
CID 71087004
US9840501, Example 19
CID 118484359
US9840501, Example 25
CID 118484366
US9840501, Example 6
CID 118484391
US9840501, Example 10
CID 118484456
US9790230, Example 61
CID 129115600
4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine
CID 146165014

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline?
The IUPAC name of N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline (CID 158960049) is N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline.
What is the SMILES notation for N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline?
The canonical SMILES for N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline is FC(F)(F)c1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1.Fc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1.
What is the InChIKey of N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline?
The InChIKey is JMMQWELUFVSBEL-MHAOTKKNSA-N. The full InChI is InChI=1S/C17H18F3N3O.C16H18FN3O/c18-17(19,20)16-6-1-12(10-23-16)9-22-14-4-2-13(3-5-14)15-11-21-7-8-24-15;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,15,21-22H,7-9,11H2;1-6,9,16,18,20H,7-8,10-11H2/t15-;16-/m11/s1.
What are the key properties of N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline?
N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline has a molecular weight of 624.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]aniline is sourced from PubChem (CID 158960049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).