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

C25H33FN2O — CID 137436092

IUPAC(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)C12CC3C[C@](CF)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H33FN2O/c26-17-23-10-18-11-24(14-23,20-4-2-1-3-5-20)16-25(12-18,15-23)22(29)27-21-13-28-8-6-19(21)7-9-28/h1-5,18-19,21H,6-17H2,(H,27,29)/t18?,21-,23-,24+,25?/m1/s1
InChIKeyZLDISWXCUNLCND-RWNWKCAMSA-N
MW396.55 g/mol
LogP4.07
Rot. Bonds4

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

(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide (PubChem CID 137436092) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
PubChem CID137436092
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)C12CC3C[C@](CF)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H33FN2O/c26-17-23-10-18-11-24(14-23,20-4-2-1-3-5-20)16-25(12-18,15-23)22(29)27-21-13-28-8-6-19(21)7-9-28/h1-5,18-19,21H,6-17H2,(H,27,29)/t18?,21-,23-,24+,25?/m1/s1
InChIKeyZLDISWXCUNLCND-RWNWKCAMSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157063034
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
CID 157269484
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
CID 166908847
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4803582
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
CID 175631763
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide (CID 137436092) is (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)C12CC3C[C@](CF)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide?
The InChIKey is ZLDISWXCUNLCND-RWNWKCAMSA-N. The full InChI is InChI=1S/C25H33FN2O/c26-17-23-10-18-11-24(14-23,20-4-2-1-3-5-20)16-25(12-18,15-23)22(29)27-21-13-28-8-6-19(21)7-9-28/h1-5,18-19,21H,6-17H2,(H,27,29)/t18?,21-,23-,24+,25?/m1/s1.
What are the key properties of (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide?
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 137436092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).