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

C24H29F2N5O2 — CID 70888371

IUPAC3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](n2c(N)n[nH]c2=O)CN1)c1cc(CF)cc(CF)c1
InChIInChI=1S/C24H29F2N5O2/c1-16(19-10-17(12-25)9-18(11-19)13-26)33-15-24(20-5-3-2-4-6-20)8-7-21(14-28-24)31-22(27)29-30-23(31)32/h2-6,9-11,16,21,28H,7-8,12-15H2,1H3,(H2,27,29)(H,30,32)/t16-,21-,24-/m1/s1
InChIKeyUEFWQPPVUWUVDZ-QVJSAIJNSA-N
MW457.53 g/mol
LogP3.69
Rot. Bonds8

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

3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 70888371) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID70888371
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](n2c(N)n[nH]c2=O)CN1)c1cc(CF)cc(CF)c1
InChIInChI=1S/C24H29F2N5O2/c1-16(19-10-17(12-25)9-18(11-19)13-26)33-15-24(20-5-3-2-4-6-20)8-7-21(14-28-24)31-22(27)29-30-23(31)32/h2-6,9-11,16,21,28H,7-8,12-15H2,1H3,(H2,27,29)(H,30,32)/t16-,21-,24-/m1/s1
InChIKeyUEFWQPPVUWUVDZ-QVJSAIJNSA-N
XLogP3.69
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 70888371) is 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](n2c(N)n[nH]c2=O)CN1)c1cc(CF)cc(CF)c1.
What is the InChIKey of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is UEFWQPPVUWUVDZ-QVJSAIJNSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-16(19-10-17(12-25)9-18(11-19)13-26)33-15-24(20-5-3-2-4-6-20)8-7-21(14-28-24)31-22(27)29-30-23(31)32/h2-6,9-11,16,21,28H,7-8,12-15H2,1H3,(H2,27,29)(H,30,32)/t16-,21-,24-/m1/s1.
What are the key properties of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 457.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 70888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).