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

C23H25F6N3O2 — CID 10128131

IUPAC[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)32-20(30)33/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H3,30,32,33)/t14-,19+,21-/m1/s1
InChIKeyYQWFRRKEAFMCAV-XWRIVVANSA-N
MW489.46 g/mol
LogP5.12
Rot. Bonds6

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

[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea (PubChem CID 10128131) has the molecular formula C23H25F6N3O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea.

Molecular Properties

Compound Name[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea
PubChem CID10128131
Molecular FormulaC23H25F6N3O2
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)32-20(30)33/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H3,30,32,33)/t14-,19+,21-/m1/s1
InChIKeyYQWFRRKEAFMCAV-XWRIVVANSA-N
XLogP5.12
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.12
H-Bond Donors ≤ 53
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-yl]urea?
The IUPAC name of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea (CID 10128131) is [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea.
What is the SMILES notation for [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea?
The canonical SMILES for [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(N)=O)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-yl]urea?
The InChIKey is YQWFRRKEAFMCAV-XWRIVVANSA-N. The full InChI is InChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)32-20(30)33/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H3,30,32,33)/t14-,19+,21-/m1/s1.
What are the key properties of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea?
[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]urea has a molecular weight of 489.46 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 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-yl]urea is sourced from PubChem (CID 10128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).