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

C22H24F6N2O — CID 10288287

IUPAC(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)31-13-20(8-7-19(29)12-30-20)16-5-3-2-4-6-16/h2-6,9-11,14,19,30H,7-8,12-13,29H2,1H3/t14-,19+,20-/m1/s1
InChIKeyNQPYKTGGIFCJBL-VOBQZIQPSA-N
MW446.44 g/mol
LogP5.41
Rot. Bonds5

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

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine (PubChem CID 10288287) has the molecular formula C22H24F6N2O and a molecular weight of 446.44 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine
PubChem CID10288287
Molecular FormulaC22H24F6N2O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)31-13-20(8-7-19(29)12-30-20)16-5-3-2-4-6-16/h2-6,9-11,14,19,30H,7-8,12-13,29H2,1H3/t14-,19+,20-/m1/s1
InChIKeyNQPYKTGGIFCJBL-VOBQZIQPSA-N
XLogP5.41
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine?
The IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine (CID 10288287) is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine.
What is the SMILES notation for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine?
The canonical SMILES for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine?
The InChIKey is NQPYKTGGIFCJBL-VOBQZIQPSA-N. The full InChI is InChI=1S/C22H24F6N2O/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)31-13-20(8-7-19(29)12-30-20)16-5-3-2-4-6-16/h2-6,9-11,14,19,30H,7-8,12-13,29H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine?
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine has a molecular weight of 446.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-amine is sourced from PubChem (CID 10288287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).