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

C26H29F3N4O — CID 58238932

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N4O/c1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24/h3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33)/t19-,23+,25-/m1/s1
InChIKeyAERMREOSPDNCNM-HFRGRHLUSA-N
MW470.54 g/mol
LogP5.64
Rot. Bonds7

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

N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 58238932) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID58238932
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N4O/c1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24/h3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33)/t19-,23+,25-/m1/s1
InChIKeyAERMREOSPDNCNM-HFRGRHLUSA-N
XLogP5.64
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine (CID 58238932) is N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccn3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is AERMREOSPDNCNM-HFRGRHLUSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24/h3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33)/t19-,23+,25-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 470.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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