3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide

C28H39F3N2O6 — CID 163543511

IUPAC3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide
SMILESCOc1cc(CCC(=O)NC(C(=O)N2CCCC2C(O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O
InChIInChI=1S/C28H39F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7,9,14,17-18,21,23,25,34,37H,5-6,8,10-13,15H2,1-4H3,(H,32,35)
InChIKeyFDBVPYPOLHGGIY-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.92
Rot. Bonds9

About 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide

3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide (PubChem CID 163543511) has the molecular formula C28H39F3N2O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide
PubChem CID163543511
Molecular FormulaC28H39F3N2O6
Molecular Weight556.62 g/mol
Exact Mass556.28
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide
SMILESCOc1cc(CCC(=O)NC(C(=O)N2CCCC2C(O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O
InChIInChI=1S/C28H39F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7,9,14,17-18,21,23,25,34,37H,5-6,8,10-13,15H2,1-4H3,(H,32,35)
InChIKeyFDBVPYPOLHGGIY-UHFFFAOYSA-N
XLogP3.92
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide (CID 163543511) is 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide is COc1cc(CCC(=O)NC(C(=O)N2CCCC2C(O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide?
The InChIKey is FDBVPYPOLHGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7,9,14,17-18,21,23,25,34,37H,5-6,8,10-13,15H2,1-4H3,(H,32,35).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide?
3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide has a molecular weight of 556.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-N-[1,1,1-trifluoro-3-[2-[hydroxy-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]methyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]propanamide is sourced from PubChem (CID 163543511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).