N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide

C27H35FN2O2 — CID 67183698

IUPACN-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1
InChIInChI=1S/C27H35FN2O2/c1-19(2)13-27(32)29(18-20-5-3-7-23(28)14-20)11-12-30-24-9-10-25(30)16-22(15-24)21-6-4-8-26(31)17-21/h3-8,14,17,19,22,24-25,31H,9-13,15-16,18H2,1-2H3/t22?,24-,25+
InChIKeyBYUGCZHLVDYIAI-WINZOAQQSA-N
MW438.59 g/mol
LogP5.32
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide

N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide (PubChem CID 67183698) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
PubChem CID67183698
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC NameN-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1
InChIInChI=1S/C27H35FN2O2/c1-19(2)13-27(32)29(18-20-5-3-7-23(28)14-20)11-12-30-24-9-10-25(30)16-22(15-24)21-6-4-8-26(31)17-21/h3-8,14,17,19,22,24-25,31H,9-13,15-16,18H2,1-2H3/t22?,24-,25+
InChIKeyBYUGCZHLVDYIAI-WINZOAQQSA-N
XLogP5.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide (CID 67183698) is N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide is CC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?
The InChIKey is BYUGCZHLVDYIAI-WINZOAQQSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-19(2)13-27(32)29(18-20-5-3-7-23(28)14-20)11-12-30-24-9-10-25(30)16-22(15-24)21-6-4-8-26(31)17-21/h3-8,14,17,19,22,24-25,31H,9-13,15-16,18H2,1-2H3/t22?,24-,25+.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide?
N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide has a molecular weight of 438.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 67183698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).