N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine

C24H27F4N3O2 — CID 58633863

IUPACN-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)CN1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O2/c1-16(17-11-19(24(26,27)28)13-20(25)12-17)33-15-23(18-5-3-2-4-6-18)8-7-21(14-30-23)31-22-29-9-10-32-22/h2-6,11-13,16,21,30H,7-10,14-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1
InChIKeyZMZKKHVBGWQUNX-XORNHQRDSA-N
MW465.49 g/mol
LogP4.55
Rot. Bonds6

About N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine

N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 58633863) has the molecular formula C24H27F4N3O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID58633863
Molecular FormulaC24H27F4N3O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)CN1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O2/c1-16(17-11-19(24(26,27)28)13-20(25)12-17)33-15-23(18-5-3-2-4-6-18)8-7-21(14-30-23)31-22-29-9-10-32-22/h2-6,11-13,16,21,30H,7-10,14-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1
InChIKeyZMZKKHVBGWQUNX-XORNHQRDSA-N
XLogP4.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
CID 52945787
N-[(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 88969535
N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 58238894
N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 71233590
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
CID 135446060

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine (CID 58633863) is N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)CN1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is ZMZKKHVBGWQUNX-XORNHQRDSA-N. The full InChI is InChI=1S/C24H27F4N3O2/c1-16(17-11-19(24(26,27)28)13-20(25)12-17)33-15-23(18-5-3-2-4-6-18)8-7-21(14-30-23)31-22-29-9-10-32-22/h2-6,11-13,16,21,30H,7-10,14-15H2,1H3,(H,29,31)/t16-,21+,23-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine?
N-[(3S,6S)-6-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 465.49 g/mol, XLogP of 4.55, 6 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-fluoro-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 58633863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).