(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid

C20H25ClF3N3O4 — CID 153217778

IUPAC(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
SMILESCCN1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(Cl)cc(OC(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C20H25ClF3N3O4/c1-2-26-7-5-15(19(29)30)17(11-26)27-6-3-4-16(18(27)28)25-13-8-12(21)9-14(10-13)31-20(22,23)24/h8-10,15-17,25H,2-7,11H2,1H3,(H,29,30)/t15-,16?,17-/m0/s1
InChIKeyWNAXAIOEFYHNGC-QRFGZVGRSA-N
MW463.88 g/mol
LogP3.44
Rot. Bonds6

About (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid (PubChem CID 153217778) has the molecular formula C20H25ClF3N3O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
PubChem CID153217778
Molecular FormulaC20H25ClF3N3O4
Molecular Weight463.88 g/mol
Exact Mass463.15
IUPAC Name(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
SMILESCCN1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(Cl)cc(OC(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C20H25ClF3N3O4/c1-2-26-7-5-15(19(29)30)17(11-26)27-6-3-4-16(18(27)28)25-13-8-12(21)9-14(10-13)31-20(22,23)24/h8-10,15-17,25H,2-7,11H2,1H3,(H,29,30)/t15-,16?,17-/m0/s1
InChIKeyWNAXAIOEFYHNGC-QRFGZVGRSA-N
XLogP3.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid (CID 153217778) is (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid is CCN1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(Cl)cc(OC(F)(F)F)c3)C2=O)C1.
What is the InChIKey of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?
The InChIKey is WNAXAIOEFYHNGC-QRFGZVGRSA-N. The full InChI is InChI=1S/C20H25ClF3N3O4/c1-2-26-7-5-15(19(29)30)17(11-26)27-6-3-4-16(18(27)28)25-13-8-12(21)9-14(10-13)31-20(22,23)24/h8-10,15-17,25H,2-7,11H2,1H3,(H,29,30)/t15-,16?,17-/m0/s1.
What are the key properties of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?
(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid has a molecular weight of 463.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 153217778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).