7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C28H38FN3O2 — CID 123279163

IUPAC7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(F)cc2CN1
InChIInChI=1S/C28H38FN3O2/c1-18(2)26(31-27(34)25-13-20-8-9-23(29)12-21(20)15-30-25)17-32-11-10-28(4,19(3)16-32)22-6-5-7-24(33)14-22/h5-9,12,14,18-19,25-26,30,33H,10-11,13,15-17H2,1-4H3,(H,31,34)
InChIKeyWBXSWIZJVZEYEX-UHFFFAOYSA-N
MW467.63 g/mol
LogP3.99
Rot. Bonds6

About 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 123279163) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID123279163
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Name7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(F)cc2CN1
InChIInChI=1S/C28H38FN3O2/c1-18(2)26(31-27(34)25-13-20-8-9-23(29)12-21(20)15-30-25)17-32-11-10-28(4,19(3)16-32)22-6-5-7-24(33)14-22/h5-9,12,14,18-19,25-26,30,33H,10-11,13,15-17H2,1-4H3,(H,31,34)
InChIKeyWBXSWIZJVZEYEX-UHFFFAOYSA-N
XLogP3.99
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 123279163) is 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(F)cc2CN1.
What is the InChIKey of 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WBXSWIZJVZEYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-18(2)26(31-27(34)25-13-20-8-9-23(29)12-21(20)15-30-25)17-32-11-10-28(4,19(3)16-32)22-6-5-7-24(33)14-22/h5-9,12,14,18-19,25-26,30,33H,10-11,13,15-17H2,1-4H3,(H,31,34).
What are the key properties of 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 467.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 123279163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).