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

C25H27F6N3O2 — CID 52940937

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
InChIKeyRCZBGEWMFPGPIF-XORNHQRDSA-N
MW515.50 g/mol
LogP5.43
Rot. Bonds6

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

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 52940937) has the molecular formula C25H27F6N3O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID52940937
Molecular FormulaC25H27F6N3O2
Molecular Weight515.50 g/mol
Exact Mass515.20
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
InChIKeyRCZBGEWMFPGPIF-XORNHQRDSA-N
XLogP5.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.43
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine (CID 52940937) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(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-[3,5-bis(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-[3,5-bis(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(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]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is RCZBGEWMFPGPIF-XORNHQRDSA-N. The full InChI is InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/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]-4,5-dihydro-1,3-oxazol-2-amine?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 515.50 g/mol, XLogP of 5.43, 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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 52940937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).