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

C27H29F6N5O3 — CID 135522396

IUPAC(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
SMILESCCc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(CC)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C27H29F6N5O3/c1-3-16-5-7-18(8-6-16)24-21(38(4-2)23(39)13-37(24)12-22-34-25(40)36-35-22)15-41-14-17-9-19(26(28,29)30)11-20(10-17)27(31,32)33/h5-11,21,24H,3-4,12-15H2,1-2H3,(H2,34,35,36,40)/t21-,24+/m1/s1
InChIKeyWVAIAWWMEZOSAD-QPPBQGQZSA-N
MW585.55 g/mol
LogP4.69
Rot. Bonds9

About (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one (PubChem CID 135522396) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
PubChem CID135522396
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one
SMILESCCc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(CC)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C27H29F6N5O3/c1-3-16-5-7-18(8-6-16)24-21(38(4-2)23(39)13-37(24)12-22-34-25(40)36-35-22)15-41-14-17-9-19(26(28,29)30)11-20(10-17)27(31,32)33/h5-11,21,24H,3-4,12-15H2,1-2H3,(H2,34,35,36,40)/t21-,24+/m1/s1
InChIKeyWVAIAWWMEZOSAD-QPPBQGQZSA-N
XLogP4.69
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one (CID 135522396) is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one is CCc1ccc([C@H]2[C@@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(CC)C(=O)CN2Cc2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one?
The InChIKey is WVAIAWWMEZOSAD-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H29F6N5O3/c1-3-16-5-7-18(8-6-16)24-21(38(4-2)23(39)13-37(24)12-22-34-25(40)36-35-22)15-41-14-17-9-19(26(28,29)30)11-20(10-17)27(31,32)33/h5-11,21,24H,3-4,12-15H2,1-2H3,(H2,34,35,36,40)/t21-,24+/m1/s1.
What are the key properties of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-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]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one has a molecular weight of 585.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-5-(4-ethylphenyl)-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperazin-2-one is sourced from PubChem (CID 135522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).