(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide

C20H31FN2O — CID 137436014

IUPAC(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C1)C[C@@](CF)(C3)C2
InChIInChI=1S/C20H31FN2O/c1-18-6-14-7-19(10-18,13-21)12-20(8-14,11-18)17(24)22-16-9-23-4-2-15(16)3-5-23/h14-16H,2-13H2,1H3,(H,22,24)/t14?,16-,18+,19+,20?/m0/s1
InChIKeyOERUKCWHKHRZNQ-ANHHPMNXSA-N
MW334.48 g/mol
LogP3.14
Rot. Bonds3

About (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide

(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide (PubChem CID 137436014) has the molecular formula C20H31FN2O and a molecular weight of 334.48 g/mol. Its IUPAC name is (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide
PubChem CID137436014
Molecular FormulaC20H31FN2O
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Name(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C1)C[C@@](CF)(C3)C2
InChIInChI=1S/C20H31FN2O/c1-18-6-14-7-19(10-18,13-21)12-20(8-14,11-18)17(24)22-16-9-23-4-2-15(16)3-5-23/h14-16H,2-13H2,1H3,(H,22,24)/t14?,16-,18+,19+,20?/m0/s1
InChIKeyOERUKCWHKHRZNQ-ANHHPMNXSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide (CID 137436014) is (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C1)C[C@@](CF)(C3)C2.
What is the InChIKey of (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide?
The InChIKey is OERUKCWHKHRZNQ-ANHHPMNXSA-N. The full InChI is InChI=1S/C20H31FN2O/c1-18-6-14-7-19(10-18,13-21)12-20(8-14,11-18)17(24)22-16-9-23-4-2-15(16)3-5-23/h14-16H,2-13H2,1H3,(H,22,24)/t14?,16-,18+,19+,20?/m0/s1.
What are the key properties of (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide?
(3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide has a molecular weight of 334.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-methyladamantane-1-carboxamide is sourced from PubChem (CID 137436014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).