(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one

C23H21F6N5O2 — CID 10289285

IUPAC(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2ncn[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)16-6-14(7-17(8-16)23(27,28)29)11-36-12-18-21(15-4-2-1-3-5-15)34(10-20(35)32-18)9-19-30-13-31-33-19/h1-8,13,18,21H,9-12H2,(H,32,35)(H,30,31,33)/t18-,21+/m1/s1
InChIKeyYJAQRNCTKHUNAH-NQIIRXRSSA-N
MW513.44 g/mol
LogP4.10
Rot. Bonds7

About (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one

(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one (PubChem CID 10289285) has the molecular formula C23H21F6N5O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one
PubChem CID10289285
Molecular FormulaC23H21F6N5O2
Molecular Weight513.44 g/mol
Exact Mass513.16
IUPAC Name(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2ncn[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)16-6-14(7-17(8-16)23(27,28)29)11-36-12-18-21(15-4-2-1-3-5-15)34(10-20(35)32-18)9-19-30-13-31-33-19/h1-8,13,18,21H,9-12H2,(H,32,35)(H,30,31,33)/t18-,21+/m1/s1
InChIKeyYJAQRNCTKHUNAH-NQIIRXRSSA-N
XLogP4.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.10
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]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one?
The IUPAC name of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one (CID 10289285) is (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one.
What is the SMILES notation for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one?
The canonical SMILES for (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one is O=C1CN(Cc2ncn[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one?
The InChIKey is YJAQRNCTKHUNAH-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H21F6N5O2/c24-22(25,26)16-6-14(7-17(8-16)23(27,28)29)11-36-12-18-21(15-4-2-1-3-5-15)34(10-20(35)32-18)9-19-30-13-31-33-19/h1-8,13,18,21H,9-12H2,(H,32,35)(H,30,31,33)/t18-,21+/m1/s1.
What are the key properties of (5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one?
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one has a molecular weight of 513.44 g/mol, XLogP of 4.10, 7 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]-5-phenyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-2-one is sourced from PubChem (CID 10289285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).