2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid

C18H21ClF3NO4 — CID 138641456

IUPAC2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid
SMILESCC[C@@H](C(O)C(F)(F)F)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClF3NO4/c1-2-13(16(26)18(20,21)22)23-14(10-3-6-12(19)7-4-10)8-5-11(17(23)27)9-15(24)25/h3-4,6-7,11,13-14,16,26H,2,5,8-9H2,1H3,(H,24,25)/t11?,13-,14?,16?/m0/s1
InChIKeyKDPKGDRAMJHVBM-LITNIGARSA-N
MW407.82 g/mol
LogP3.80
Rot. Bonds6

About 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid

2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid (PubChem CID 138641456) has the molecular formula C18H21ClF3NO4 and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid
PubChem CID138641456
Molecular FormulaC18H21ClF3NO4
Molecular Weight407.82 g/mol
Exact Mass407.11
IUPAC Name2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid
SMILESCC[C@@H](C(O)C(F)(F)F)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClF3NO4/c1-2-13(16(26)18(20,21)22)23-14(10-3-6-12(19)7-4-10)8-5-11(17(23)27)9-15(24)25/h3-4,6-7,11,13-14,16,26H,2,5,8-9H2,1H3,(H,24,25)/t11?,13-,14?,16?/m0/s1
InChIKeyKDPKGDRAMJHVBM-LITNIGARSA-N
XLogP3.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid (CID 138641456) is 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid is CC[C@@H](C(O)C(F)(F)F)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid?
The InChIKey is KDPKGDRAMJHVBM-LITNIGARSA-N. The full InChI is InChI=1S/C18H21ClF3NO4/c1-2-13(16(26)18(20,21)22)23-14(10-3-6-12(19)7-4-10)8-5-11(17(23)27)9-15(24)25/h3-4,6-7,11,13-14,16,26H,2,5,8-9H2,1H3,(H,24,25)/t11?,13-,14?,16?/m0/s1.
What are the key properties of 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid?
2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid has a molecular weight of 407.82 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-2-oxo-1-[(3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 138641456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).