propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

C24H33FN3O8P — CID 11685295

IUPACpropan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCCOP(=O)(O)O)cc1F
InChIInChI=1S/C24H33FN3O8P/c1-16(2)35-24(29)28-12-9-18(10-13-28)36-21-8-11-26-23(22(21)33-3)27-20-7-6-17(15-19(20)25)5-4-14-34-37(30,31)32/h6-8,11,15-16,18H,4-5,9-10,12-14H2,1-3H3,(H,26,27)(H2,30,31,32)
InChIKeyHSJMHVOZSKQOTD-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.40
Rot. Bonds11

About propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 11685295) has the molecular formula C24H33FN3O8P and a molecular weight of 541.51 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID11685295
Molecular FormulaC24H33FN3O8P
Molecular Weight541.51 g/mol
Exact Mass541.20
IUPAC Namepropan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCCOP(=O)(O)O)cc1F
InChIInChI=1S/C24H33FN3O8P/c1-16(2)35-24(29)28-12-9-18(10-13-28)36-21-8-11-26-23(22(21)33-3)27-20-7-6-17(15-19(20)25)5-4-14-34-37(30,31)32/h6-8,11,15-16,18H,4-5,9-10,12-14H2,1-3H3,(H,26,27)(H2,30,31,32)
InChIKeyHSJMHVOZSKQOTD-UHFFFAOYSA-N
XLogP4.40
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 11685295) is propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is COc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCCOP(=O)(O)O)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is HSJMHVOZSKQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN3O8P/c1-16(2)35-24(29)28-12-9-18(10-13-28)36-21-8-11-26-23(22(21)33-3)27-20-7-6-17(15-19(20)25)5-4-14-34-37(30,31)32/h6-8,11,15-16,18H,4-5,9-10,12-14H2,1-3H3,(H,26,27)(H2,30,31,32).
What are the key properties of propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 541.51 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-fluoro-4-(3-phosphonooxypropyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11685295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).