[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C27H39F3N2O9 — CID 90265328

IUPAC[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](OCC(C)C)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C27H39F3N2O9/c1-16(2)14-38-21-9-6-8-19(26(35)41-17(3)23(21)37-13-7-11-27(28,29)30)32-25(34)22-24(40-15-39-18(4)33)20(36-5)10-12-31-22/h10,12,16-17,19,21,23H,6-9,11,13-15H2,1-5H3,(H,32,34)/t17-,19-,21-,23-/m0/s1
InChIKeyQZRVDQNODCZKTD-JQIPMYIQSA-N
MW592.61 g/mol
LogP3.97
Rot. Bonds13

About [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 90265328) has the molecular formula C27H39F3N2O9 and a molecular weight of 592.61 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
PubChem CID90265328
Molecular FormulaC27H39F3N2O9
Molecular Weight592.61 g/mol
Exact Mass592.26
IUPAC Name[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](OCC(C)C)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C27H39F3N2O9/c1-16(2)14-38-21-9-6-8-19(26(35)41-17(3)23(21)37-13-7-11-27(28,29)30)32-25(34)22-24(40-15-39-18(4)33)20(36-5)10-12-31-22/h10,12,16-17,19,21,23H,6-9,11,13-15H2,1-5H3,(H,32,34)/t17-,19-,21-,23-/m0/s1
InChIKeyQZRVDQNODCZKTD-JQIPMYIQSA-N
XLogP3.97
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 90265328) is [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2CCC[C@H](OCC(C)C)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The InChIKey is QZRVDQNODCZKTD-JQIPMYIQSA-N. The full InChI is InChI=1S/C27H39F3N2O9/c1-16(2)14-38-21-9-6-8-19(26(35)41-17(3)23(21)37-13-7-11-27(28,29)30)32-25(34)22-24(40-15-39-18(4)33)20(36-5)10-12-31-22/h10,12,16-17,19,21,23H,6-9,11,13-15H2,1-5H3,(H,32,34)/t17-,19-,21-,23-/m0/s1.
What are the key properties of [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 592.61 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 90265328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).