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

C27H27F6N3O — CID 58701939

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)37-17-25(20-7-3-2-4-8-20)11-10-23(16-35-25)36-24-9-5-6-12-34-24/h2-9,12-15,18,23,35H,10-11,16-17H2,1H3,(H,34,36)/t18-,23+,25-/m1/s1
InChIKeyIAXWYLUAIZILQO-FMNCTDSISA-N
MW523.52 g/mol
LogP6.96
Rot. Bonds7

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

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine (PubChem CID 58701939) has the molecular formula C27H27F6N3O and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
PubChem CID58701939
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)37-17-25(20-7-3-2-4-8-20)11-10-23(16-35-25)36-24-9-5-6-12-34-24/h2-9,12-15,18,23,35H,10-11,16-17H2,1H3,(H,34,36)/t18-,23+,25-/m1/s1
InChIKeyIAXWYLUAIZILQO-FMNCTDSISA-N
XLogP6.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(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
N-[4-[(2S)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 68325398
5-chloro-N-(2-methyl-4-morpholin-2-ylphenyl)pyridin-2-amine
CID 68325421
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
5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazin-2-amine
CID 68325508
N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 68325509

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine (CID 58701939) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine?
The InChIKey is IAXWYLUAIZILQO-FMNCTDSISA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)37-17-25(20-7-3-2-4-8-20)11-10-23(16-35-25)36-24-9-5-6-12-34-24/h2-9,12-15,18,23,35H,10-11,16-17H2,1H3,(H,34,36)/t18-,23+,25-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine has a molecular weight of 523.52 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 58701939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).