[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate

C30H35FN3O5P — CID 67729090

IUPAC[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
SMILESC=CCN1C[C@H](C)N(C(c2cccc(OP(=O)(O)O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIInChI=1S/C30H35FN3O5P/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(17-24)39-40(36,37)38)23-9-6-11-25(16-23)30(35)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29H,1,15,19-20H2,2-4H3,(H2,36,37,38)/t21-,22+,29?/m1/s1
InChIKeyMYHMLRMWFBDHNX-QQRJRCLASA-N
MW567.60 g/mol
LogP5.24
Rot. Bonds9

About [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate

[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate (PubChem CID 67729090) has the molecular formula C30H35FN3O5P and a molecular weight of 567.60 g/mol. Its IUPAC name is [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
PubChem CID67729090
Molecular FormulaC30H35FN3O5P
Molecular Weight567.60 g/mol
Exact Mass567.23
IUPAC Name[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
SMILESC=CCN1C[C@H](C)N(C(c2cccc(OP(=O)(O)O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIInChI=1S/C30H35FN3O5P/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(17-24)39-40(36,37)38)23-9-6-11-25(16-23)30(35)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29H,1,15,19-20H2,2-4H3,(H2,36,37,38)/t21-,22+,29?/m1/s1
InChIKeyMYHMLRMWFBDHNX-QQRJRCLASA-N
XLogP5.24
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate (CID 67729090) is [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate is C=CCN1C[C@H](C)N(C(c2cccc(OP(=O)(O)O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C.
What is the InChIKey of [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is MYHMLRMWFBDHNX-QQRJRCLASA-N. The full InChI is InChI=1S/C30H35FN3O5P/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(17-24)39-40(36,37)38)23-9-6-11-25(16-23)30(35)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29H,1,15,19-20H2,2-4H3,(H2,36,37,38)/t21-,22+,29?/m1/s1.
What are the key properties of [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate?
[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 567.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 67729090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).