N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

C27H28F6N4O — CID 58633782

IUPACN-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](N(c2ccccn2)c2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F6N4O/c1-18(19-13-20(26(28,29)30)15-21(14-19)27(31,32)33)38-17-25(2)10-9-22(16-36-25)37(23-7-3-5-11-34-23)24-8-4-6-12-35-24/h3-8,11-15,18,22,36H,9-10,16-17H2,1-2H3/t18-,22+,25-/m1/s1
InChIKeyLTXKUDDNVGIYNL-WSUBETFTSA-N
MW538.54 g/mol
LogP6.94
Rot. Bonds7

About N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 58633782) has the molecular formula C27H28F6N4O and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
PubChem CID58633782
Molecular FormulaC27H28F6N4O
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC NameN-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](N(c2ccccn2)c2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F6N4O/c1-18(19-13-20(26(28,29)30)15-21(14-19)27(31,32)33)38-17-25(2)10-9-22(16-36-25)37(23-7-3-5-11-34-23)24-8-4-6-12-35-24/h3-8,11-15,18,22,36H,9-10,16-17H2,1-2H3/t18-,22+,25-/m1/s1
InChIKeyLTXKUDDNVGIYNL-WSUBETFTSA-N
XLogP6.94
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)pyrimidin-2-amine
CID 52945787
1-[2-[bis(4-Fluorophenyl)methoxy]ethyl]-4-(pyridinyl)-piperazine
CID 4913097
1-Methyl-4-(6-(((4-phenylpiperidin-4-yl)methoxy)methyl)-4-(trifluoromethyl)pyridine-2-yl)piperazine
CID 24800577
(S)-N-phenyl-5-((2-phenylmorpholino)methyl)pyridin-2-amine
CID 24954444
(S)-N-(4-fluorophenyl)-5-((2-phenylmorpholino)methyl)pyridin-2-amine
CID 24955525
(S)-5-((2-phenylmorpholino)methyl)-N-p-tolylpyridin-2-amine
CID 24955527
5-[2-Morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 59507503
5-[2-Morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507730
N-[4-[(2S)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 68325398
N-[4-[(2R)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 68325427
N-[4-[(2R)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 68325436
N-[2-methyl-4-[(2S)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 68325452

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (CID 58633782) is N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is C[C@@H](OC[C@@]1(C)CC[C@H](N(c2ccccn2)c2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is LTXKUDDNVGIYNL-WSUBETFTSA-N. The full InChI is InChI=1S/C27H28F6N4O/c1-18(19-13-20(26(28,29)30)15-21(14-19)27(31,32)33)38-17-25(2)10-9-22(16-36-25)37(23-7-3-5-11-34-23)24-8-4-6-12-35-24/h3-8,11-15,18,22,36H,9-10,16-17H2,1-2H3/t18-,22+,25-/m1/s1.
What are the key properties of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 538.54 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 58633782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).