[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

C23H22F6N5O6P — CID 135529404

IUPAC[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESO=C1CN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H22F6N5O6P/c24-22(25,26)15-6-13(7-16(8-15)23(27,28)29)11-40-12-17-20(14-4-2-1-3-5-14)33(10-19(35)30-17)9-18-31-21(36)34(32-18)41(37,38)39/h1-8,17,20H,9-12H2,(H,30,35)(H,31,32,36)(H2,37,38,39)/t17-,20+/m1/s1
InChIKeyTXGQDUZZIPYIAQ-XLIONFOSSA-N
MW609.42 g/mol
LogP2.81
Rot. Bonds8

About [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (PubChem CID 135529404) has the molecular formula C23H22F6N5O6P and a molecular weight of 609.42 g/mol. Its IUPAC name is [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
PubChem CID135529404
Molecular FormulaC23H22F6N5O6P
Molecular Weight609.42 g/mol
Exact Mass609.12
IUPAC Name[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESO=C1CN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H22F6N5O6P/c24-22(25,26)15-6-13(7-16(8-15)23(27,28)29)11-40-12-17-20(14-4-2-1-3-5-14)33(10-19(35)30-17)9-18-31-21(36)34(32-18)41(37,38)39/h1-8,17,20H,9-12H2,(H,30,35)(H,31,32,36)(H2,37,38,39)/t17-,20+/m1/s1
InChIKeyTXGQDUZZIPYIAQ-XLIONFOSSA-N
XLogP2.81
TPSA149.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.42
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The IUPAC name of [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (CID 135529404) is [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.
What is the SMILES notation for [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The canonical SMILES for [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is O=C1CN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@@H](c2ccccc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The InChIKey is TXGQDUZZIPYIAQ-XLIONFOSSA-N. The full InChI is InChI=1S/C23H22F6N5O6P/c24-22(25,26)15-6-13(7-16(8-15)23(27,28)29)11-40-12-17-20(14-4-2-1-3-5-14)33(10-19(35)30-17)9-18-31-21(36)34(32-18)41(37,38)39/h1-8,17,20H,9-12H2,(H,30,35)(H,31,32,36)(H2,37,38,39)/t17-,20+/m1/s1.
What are the key properties of [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid has a molecular weight of 609.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is sourced from PubChem (CID 135529404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).