(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide

C23H31FN2O — CID 137435864

IUPAC(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
SMILESO=C(NC1CCNCC1)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C23H31FN2O/c24-16-21-10-17-11-22(13-21,18-4-2-1-3-5-18)15-23(12-17,14-21)20(27)26-19-6-8-25-9-7-19/h1-5,17,19,25H,6-16H2,(H,26,27)/t17?,21-,22+,23?/m0/s1
InChIKeyQGUVGTUCNLICRZ-AXDYXBQLSA-N
MW370.51 g/mol
LogP3.73
Rot. Bonds4

About (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide

(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide (PubChem CID 137435864) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
PubChem CID137435864
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
SMILESO=C(NC1CCNCC1)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C23H31FN2O/c24-16-21-10-17-11-22(13-21,18-4-2-1-3-5-18)15-23(12-17,14-21)20(27)26-19-6-8-25-9-7-19/h1-5,17,19,25H,6-16H2,(H,26,27)/t17?,21-,22+,23?/m0/s1
InChIKeyQGUVGTUCNLICRZ-AXDYXBQLSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3S)-5-(fluoromethyl)-3-phenyl-N-piperidin-4-yltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908966
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
CID 175634098
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
CID 175631093
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 171762331
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
3-(4-fluorophenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269419
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The IUPAC name of (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide (CID 137435864) is (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide.
What is the SMILES notation for (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The canonical SMILES for (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide is O=C(NC1CCNCC1)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
The InChIKey is QGUVGTUCNLICRZ-AXDYXBQLSA-N. The full InChI is InChI=1S/C23H31FN2O/c24-16-21-10-17-11-22(13-21,18-4-2-1-3-5-18)15-23(12-17,14-21)20(27)26-19-6-8-25-9-7-19/h1-5,17,19,25H,6-16H2,(H,26,27)/t17?,21-,22+,23?/m0/s1.
What are the key properties of (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide?
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide has a molecular weight of 370.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 137435864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).