4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one

C23H23F6N5O2 — CID 135446060

IUPAC4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2nn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N5O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)36-13-21(16-5-3-2-4-6-16)8-7-19(12-30-21)34-20(35)31-32-33-34/h2-6,9-11,14,19,30H,7-8,12-13H2,1H3,(H,31,33,35)/t14-,19+,21-/m1/s1
InChIKeyFXORVFJBUSTFQE-XWRIVVANSA-N
MW515.46 g/mol
LogP4.60
Rot. Bonds6

About 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one (PubChem CID 135446060) has the molecular formula C23H23F6N5O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
PubChem CID135446060
Molecular FormulaC23H23F6N5O2
Molecular Weight515.46 g/mol
Exact Mass515.18
IUPAC Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2nn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F6N5O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)36-13-21(16-5-3-2-4-6-16)8-7-19(12-30-21)34-20(35)31-32-33-34/h2-6,9-11,14,19,30H,7-8,12-13H2,1H3,(H,31,33,35)/t14-,19+,21-/m1/s1
InChIKeyFXORVFJBUSTFQE-XWRIVVANSA-N
XLogP4.60
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one?
The IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one (CID 135446060) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2nn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one?
The InChIKey is FXORVFJBUSTFQE-XWRIVVANSA-N. The full InChI is InChI=1S/C23H23F6N5O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)36-13-21(16-5-3-2-4-6-16)8-7-19(12-30-21)34-20(35)31-32-33-34/h2-6,9-11,14,19,30H,7-8,12-13H2,1H3,(H,31,33,35)/t14-,19+,21-/m1/s1.
What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one?
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one has a molecular weight of 515.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one is sourced from PubChem (CID 135446060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).