1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

C19H19ClF3NO2S — CID 3918753

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H19ClF3NO2S/c1-11-6-9-27-17(11)16(24-7-4-12(5-8-24)18(25)26)13-2-3-15(20)14(10-13)19(21,22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,25,26)
InChIKeyGHBURFISQNHBCM-UHFFFAOYSA-N
MW417.88 g/mol
LogP5.61
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3918753) has the molecular formula C19H19ClF3NO2S and a molecular weight of 417.88 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3918753
Molecular FormulaC19H19ClF3NO2S
Molecular Weight417.88 g/mol
Exact Mass417.08
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H19ClF3NO2S/c1-11-6-9-27-17(11)16(24-7-4-12(5-8-24)18(25)26)13-2-3-15(20)14(10-13)19(21,22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,25,26)
InChIKeyGHBURFISQNHBCM-UHFFFAOYSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3918753) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccsc1C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GHBURFISQNHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2S/c1-11-6-9-27-17(11)16(24-7-4-12(5-8-24)18(25)26)13-2-3-15(20)14(10-13)19(21,22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,25,26).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 417.88 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).