[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone

C24H27FN2O3 — CID 42461995

IUPAC[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@@H](O)Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN2O3/c25-20-8-4-7-18(13-20)14-21-16-23(30-26-21)24(29)27-11-9-19(10-12-27)22(28)15-17-5-2-1-3-6-17/h1-8,13,19,22-23,28H,9-12,14-16H2/t22-,23-/m0/s1
InChIKeyXHQFRPHVYKWYNZ-GOTSBHOMSA-N
MW410.49 g/mol
LogP3.36
Rot. Bonds6

About [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone

[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone (PubChem CID 42461995) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
PubChem CID42461995
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@@H](O)Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN2O3/c25-20-8-4-7-18(13-20)14-21-16-23(30-26-21)24(29)27-11-9-19(10-12-27)22(28)15-17-5-2-1-3-6-17/h1-8,13,19,22-23,28H,9-12,14-16H2/t22-,23-/m0/s1
InChIKeyXHQFRPHVYKWYNZ-GOTSBHOMSA-N
XLogP3.36
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 26357161
(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 45222468
[(5R)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 26325624
[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42467929
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45179390
azocan-1-yl-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45233150
1-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195309
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42342881
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42342875
(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42169616
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 42189037
(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylethanol
CID 28735300

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone?
The IUPAC name of [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone (CID 42461995) is [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone?
The canonical SMILES for [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone is O=C([C@@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@@H](O)Cc2ccccc2)CC1.
What is the InChIKey of [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone?
The InChIKey is XHQFRPHVYKWYNZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-20-8-4-7-18(13-20)14-21-16-23(30-26-21)24(29)27-11-9-19(10-12-27)22(28)15-17-5-2-1-3-6-17/h1-8,13,19,22-23,28H,9-12,14-16H2/t22-,23-/m0/s1.
What are the key properties of [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone?
[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone has a molecular weight of 410.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 42461995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).