(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C22H28FNO3 — CID 14757162

IUPAC(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c(C)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-13(2)21-14(3)15(4)22(16-5-7-17(23)8-6-16)24(21)10-9-19-11-18(25)12-20(26)27-19/h5-8,13,18-19,25H,9-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyKHNPIGQSDPPQFX-RTBURBONSA-N
MW373.47 g/mol
LogP4.49
Rot. Bonds5

About (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 14757162) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID14757162
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c(C)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-13(2)21-14(3)15(4)22(16-5-7-17(23)8-6-16)24(21)10-9-19-11-18(25)12-20(26)27-19/h5-8,13,18-19,25H,9-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyKHNPIGQSDPPQFX-RTBURBONSA-N
XLogP4.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

PD 123244-15
CID 23689273
(4S,6S)-6-{2-[1-benzyl-5-(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxan-2-one
CID 44349330
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-6-phenyl-pyridin-3-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44370459
(4R)-6-{2-[2-ethyl-4-(4-fluorophenyl)-6-phenylpyridin-3-yl]ethyl}-4-hydroxyoxan-2-one
CID 44370460
Sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 23714444
sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 24882504
(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 44392476
(3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947023
(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947026
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1,2-bis(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 56947035
sodium (3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374825
sodium (3R,5R)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374858

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 14757162) is (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is Cc1c(C)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1.
What is the InChIKey of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is KHNPIGQSDPPQFX-RTBURBONSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-13(2)21-14(3)15(4)22(16-5-7-17(23)8-6-16)24(21)10-9-19-11-18(25)12-20(26)27-19/h5-8,13,18-19,25H,9-12H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 373.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3,4-dimethyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14757162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).