2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid

C19H23ClF3NO4 — CID 170300097

IUPAC2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
SMILESCC[C@@H](CC(O)C(F)(F)F)N1C(=O)[C@@H](CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF3NO4/c1-2-14(10-16(25)19(21,22)23)24-15(11-3-6-13(20)7-4-11)8-5-12(18(24)28)9-17(26)27/h3-4,6-7,12,14-16,25H,2,5,8-10H2,1H3,(H,26,27)/t12-,14+,15?,16?/m1/s1
InChIKeyQQNYFCNOLBREPA-YUCHNRCRSA-N
MW421.84 g/mol
LogP4.19
Rot. Bonds7

About 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid

2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid (PubChem CID 170300097) has the molecular formula C19H23ClF3NO4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
PubChem CID170300097
Molecular FormulaC19H23ClF3NO4
Molecular Weight421.84 g/mol
Exact Mass421.13
IUPAC Name2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
SMILESCC[C@@H](CC(O)C(F)(F)F)N1C(=O)[C@@H](CC(=O)O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF3NO4/c1-2-14(10-16(25)19(21,22)23)24-15(11-3-6-13(20)7-4-11)8-5-12(18(24)28)9-17(26)27/h3-4,6-7,12,14-16,25H,2,5,8-10H2,1H3,(H,26,27)/t12-,14+,15?,16?/m1/s1
InChIKeyQQNYFCNOLBREPA-YUCHNRCRSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

6-(4-chlorophenyl)-1-(5-hydroxyhexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 138641630
2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
CID 138641350
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
CID 138641547
(3R)-6-(4-chlorophenyl)-1-(1-methoxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 138641954
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
CID 138642035
6-(4-chlorophenyl)-1-(7-oxooctan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 138641449
(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 138641588
2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid
CID 138641934
(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 138641349
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123308724
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid (CID 170300097) is 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid is CC[C@@H](CC(O)C(F)(F)F)N1C(=O)[C@@H](CC(=O)O)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid?
The InChIKey is QQNYFCNOLBREPA-YUCHNRCRSA-N. The full InChI is InChI=1S/C19H23ClF3NO4/c1-2-14(10-16(25)19(21,22)23)24-15(11-3-6-13(20)7-4-11)8-5-12(18(24)28)9-17(26)27/h3-4,6-7,12,14-16,25H,2,5,8-10H2,1H3,(H,26,27)/t12-,14+,15?,16?/m1/s1.
What are the key properties of 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid?
2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid has a molecular weight of 421.84 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 170300097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).