2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid

C23H24Cl2FNO3 — CID 58573490

IUPAC2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2FNO3/c1-13(2)27-21(14-4-6-16(24)7-5-14)19(15-8-17(25)10-18(26)9-15)11-23(3,22(27)30)12-20(28)29/h4-10,13,19,21H,11-12H2,1-3H3,(H,28,29)/t19-,21-,23+/m1/s1
InChIKeySXIGYXSZWFJBLE-LSWJPFSZSA-N
MW452.35 g/mol
LogP6.08
Rot. Bonds5

About 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (PubChem CID 58573490) has the molecular formula C23H24Cl2FNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
PubChem CID58573490
Molecular FormulaC23H24Cl2FNO3
Molecular Weight452.35 g/mol
Exact Mass451.11
IUPAC Name2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2FNO3/c1-13(2)27-21(14-4-6-16(24)7-5-14)19(15-8-17(25)10-18(26)9-15)11-23(3,22(27)30)12-20(28)29/h4-10,13,19,21H,11-12H2,1-3H3,(H,28,29)/t19-,21-,23+/m1/s1
InChIKeySXIGYXSZWFJBLE-LSWJPFSZSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (CID 58573490) is 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is CC(C)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The InChIKey is SXIGYXSZWFJBLE-LSWJPFSZSA-N. The full InChI is InChI=1S/C23H24Cl2FNO3/c1-13(2)27-21(14-4-6-16(24)7-5-14)19(15-8-17(25)10-18(26)9-15)11-23(3,22(27)30)12-20(28)29/h4-10,13,19,21H,11-12H2,1-3H3,(H,28,29)/t19-,21-,23+/m1/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 452.35 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).