(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one

C25H25F6N5O4 — CID 135522395

IUPAC(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
SMILESCOc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C25H25F6N5O4/c1-35-19(13-40-12-14-7-16(24(26,27)28)9-17(8-14)25(29,30)31)22(15-3-5-18(39-2)6-4-15)36(11-21(35)37)10-20-32-23(38)34-33-20/h3-9,19,22H,10-13H2,1-2H3,(H2,32,33,34,38)/t19-,22+/m1/s1
InChIKeyHXRSXPXCRZFNNG-KNQAVFIVSA-N
MW573.49 g/mol
LogP3.74
Rot. Bonds8

About (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one

(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one (PubChem CID 135522395) has the molecular formula C25H25F6N5O4 and a molecular weight of 573.49 g/mol. Its IUPAC name is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
PubChem CID135522395
Molecular FormulaC25H25F6N5O4
Molecular Weight573.49 g/mol
Exact Mass573.18
IUPAC Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
SMILESCOc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C25H25F6N5O4/c1-35-19(13-40-12-14-7-16(24(26,27)28)9-17(8-14)25(29,30)31)22(15-3-5-18(39-2)6-4-15)36(11-21(35)37)10-20-32-23(38)34-33-20/h3-9,19,22H,10-13H2,1-2H3,(H2,32,33,34,38)/t19-,22+/m1/s1
InChIKeyHXRSXPXCRZFNNG-KNQAVFIVSA-N
XLogP3.74
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one?
The IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one (CID 135522395) is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one.
What is the SMILES notation for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one?
The canonical SMILES for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one is COc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one?
The InChIKey is HXRSXPXCRZFNNG-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H25F6N5O4/c1-35-19(13-40-12-14-7-16(24(26,27)28)9-17(8-14)25(29,30)31)22(15-3-5-18(39-2)6-4-15)36(11-21(35)37)10-20-32-23(38)34-33-20/h3-9,19,22H,10-13H2,1-2H3,(H2,32,33,34,38)/t19-,22+/m1/s1.
What are the key properties of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one?
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one has a molecular weight of 573.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-methoxyphenyl)-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one is sourced from PubChem (CID 135522395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).