[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C21H26FN3O3 — CID 42467929

IUPAC[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)CC1)N1CCCC1
InChIInChI=1S/C21H26FN3O3/c22-17-5-3-15(4-6-17)13-18-14-19(28-23-18)21(27)25-11-7-16(8-12-25)20(26)24-9-1-2-10-24/h3-6,16,19H,1-2,7-14H2/t19-/m0/s1
InChIKeySXOXIDVSWAYQKH-IBGZPJMESA-N
MW387.46 g/mol
LogP2.37
Rot. Bonds4

About [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42467929) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42467929
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)CC1)N1CCCC1
InChIInChI=1S/C21H26FN3O3/c22-17-5-3-15(4-6-17)13-18-14-19(28-23-18)21(27)25-11-7-16(8-12-25)20(26)24-9-1-2-10-24/h3-6,16,19H,1-2,7-14H2/t19-/m0/s1
InChIKeySXOXIDVSWAYQKH-IBGZPJMESA-N
XLogP2.37
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 45194186
azocan-1-yl-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45233150
[(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
[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 42189037
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45179390
[(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
(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-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51238675

Frequently Asked Questions

What is the IUPAC name of [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 42467929) is [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(C(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)CC1)N1CCCC1.
What is the InChIKey of [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SXOXIDVSWAYQKH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FN3O3/c22-17-5-3-15(4-6-17)13-18-14-19(28-23-18)21(27)25-11-7-16(8-12-25)20(26)24-9-1-2-10-24/h3-6,16,19H,1-2,7-14H2/t19-/m0/s1.
What are the key properties of [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 387.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42467929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).