N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C26H32F4N2O7 — CID 163609954

IUPACN-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccc(F)cc3)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2O)c1O
InChIInChI=1S/C26H32F4N2O7/c1-15-23(38-11-3-9-26(28,29)30)17(12-16-4-6-18(27)7-5-16)13-37-14-19(25(35)39-15)32-24(34)21-22(33)20(36-2)8-10-31-21/h4-8,10,15,17,19,23,25,33,35H,3,9,11-14H2,1-2H3,(H,32,34)/t15-,17-,19-,23-,25?/m0/s1
InChIKeyHFBASZAPGSDKFX-LMDOLSJGSA-N
MW560.54 g/mol
LogP3.37
Rot. Bonds9

About N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 163609954) has the molecular formula C26H32F4N2O7 and a molecular weight of 560.54 g/mol. Its IUPAC name is N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID163609954
Molecular FormulaC26H32F4N2O7
Molecular Weight560.54 g/mol
Exact Mass560.21
IUPAC NameN-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccc(F)cc3)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2O)c1O
InChIInChI=1S/C26H32F4N2O7/c1-15-23(38-11-3-9-26(28,29)30)17(12-16-4-6-18(27)7-5-16)13-37-14-19(25(35)39-15)32-24(34)21-22(33)20(36-2)8-10-31-21/h4-8,10,15,17,19,23,25,33,35H,3,9,11-14H2,1-2H3,(H,32,34)/t15-,17-,19-,23-,25?/m0/s1
InChIKeyHFBASZAPGSDKFX-LMDOLSJGSA-N
XLogP3.37
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 163609954) is N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccc(F)cc3)[C@@H](OCCCC(F)(F)F)[C@H](C)OC2O)c1O.
What is the InChIKey of N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is HFBASZAPGSDKFX-LMDOLSJGSA-N. The full InChI is InChI=1S/C26H32F4N2O7/c1-15-23(38-11-3-9-26(28,29)30)17(12-16-4-6-18(27)7-5-16)13-37-14-19(25(35)39-15)32-24(34)21-22(33)20(36-2)8-10-31-21/h4-8,10,15,17,19,23,25,33,35H,3,9,11-14H2,1-2H3,(H,32,34)/t15-,17-,19-,23-,25?/m0/s1.
What are the key properties of N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 560.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 163609954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).