3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one

C23H29FN2O2 — CID 163884579

IUPAC3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one
SMILESCC1=CC=C(CN2CCC(N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)CC1
InChIInChI=1S/C23H29FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2,4,6-9,20-22,27H,3,5,10-15H2,1H3/t20-,21+,22?/m0/s1
InChIKeyPWFWQTXCQTXHKI-UGGDCYSXSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds4

About 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one

3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one (PubChem CID 163884579) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one
PubChem CID163884579
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one
SMILESCC1=CC=C(CN2CCC(N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)CC1
InChIInChI=1S/C23H29FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2,4,6-9,20-22,27H,3,5,10-15H2,1H3/t20-,21+,22?/m0/s1
InChIKeyPWFWQTXCQTXHKI-UGGDCYSXSA-N
XLogP3.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one (CID 163884579) is 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one is CC1=CC=C(CN2CCC(N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)CC1.
What is the InChIKey of 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is PWFWQTXCQTXHKI-UGGDCYSXSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2,4,6-9,20-22,27H,3,5,10-15H2,1H3/t20-,21+,22?/m0/s1.
What are the key properties of 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one?
3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 384.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 163884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).