(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide

C20H17ClF4N2O3 — CID 134411740

IUPAC(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
SMILESCN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C20H17ClF4N2O3/c1-27-9-8-13(11-4-2-5-12(10-11)30-20(23,24)25)16(19(27)29)18(28)26-15-7-3-6-14(21)17(15)22/h2-7,10,13,16H,8-9H2,1H3,(H,26,28)/t13-,16+/m1/s1
InChIKeyOATFPXKTTBPMRW-CJNGLKHVSA-N
MW444.81 g/mol
LogP4.58
Rot. Bonds4

About (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide

(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 134411740) has the molecular formula C20H17ClF4N2O3 and a molecular weight of 444.81 g/mol. Its IUPAC name is (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
PubChem CID134411740
Molecular FormulaC20H17ClF4N2O3
Molecular Weight444.81 g/mol
Exact Mass444.09
IUPAC Name(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
SMILESCN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C20H17ClF4N2O3/c1-27-9-8-13(11-4-2-5-12(10-11)30-20(23,24)25)16(19(27)29)18(28)26-15-7-3-6-14(21)17(15)22/h2-7,10,13,16H,8-9H2,1H3,(H,26,28)/t13-,16+/m1/s1
InChIKeyOATFPXKTTBPMRW-CJNGLKHVSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (CID 134411740) is (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide is CN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O.
What is the InChIKey of (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is OATFPXKTTBPMRW-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H17ClF4N2O3/c1-27-9-8-13(11-4-2-5-12(10-11)30-20(23,24)25)16(19(27)29)18(28)26-15-7-3-6-14(21)17(15)22/h2-7,10,13,16H,8-9H2,1H3,(H,26,28)/t13-,16+/m1/s1.
What are the key properties of (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
(3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 444.81 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-chloro-2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 134411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).