4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

C27H32F2N4O3 — CID 71043048

IUPAC4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)NC1
InChIInChI=1S/C27H32F2N4O3/c1-19(34)13-26(33-18-31-32-25(33)35)8-9-27(30-16-26,24-6-4-3-5-7-24)17-36-20(2)23-11-21(14-28)10-22(12-23)15-29/h3-7,10-12,18,20,30H,8-9,13-17H2,1-2H3,(H,32,35)/t20-,26-,27-/m1/s1
InChIKeyDTRULBYWNUDMIU-LNYUQPRGSA-N
MW498.57 g/mol
LogP4.24
Rot. Bonds10

About 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 71043048) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID71043048
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)NC1
InChIInChI=1S/C27H32F2N4O3/c1-19(34)13-26(33-18-31-32-25(33)35)8-9-27(30-16-26,24-6-4-3-5-7-24)17-36-20(2)23-11-21(14-28)10-22(12-23)15-29/h3-7,10-12,18,20,30H,8-9,13-17H2,1-2H3,(H,32,35)/t20-,26-,27-/m1/s1
InChIKeyDTRULBYWNUDMIU-LNYUQPRGSA-N
XLogP4.24
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 71043048) is 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)NC1.
What is the InChIKey of 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is DTRULBYWNUDMIU-LNYUQPRGSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-19(34)13-26(33-18-31-32-25(33)35)8-9-27(30-16-26,24-6-4-3-5-7-24)17-36-20(2)23-11-21(14-28)10-22(12-23)15-29/h3-7,10-12,18,20,30H,8-9,13-17H2,1-2H3,(H,32,35)/t20-,26-,27-/m1/s1.
What are the key properties of 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 498.57 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71043048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).