4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C26H20ClF5N2O — CID 137392019

IUPAC4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H20ClF5N2O/c27-23-10-9-21(15-22(23)26(30,31)32)33-25(35)34-13-11-18(12-14-34)24(16-1-5-19(28)6-2-16)17-3-7-20(29)8-4-17/h1-10,15H,11-14H2,(H,33,35)
InChIKeySTKNNIFAGMCHEZ-UHFFFAOYSA-N
MW506.90 g/mol
LogP7.77
Rot. Bonds3

About 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 137392019) has the molecular formula C26H20ClF5N2O and a molecular weight of 506.90 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID137392019
Molecular FormulaC26H20ClF5N2O
Molecular Weight506.90 g/mol
Exact Mass506.12
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H20ClF5N2O/c27-23-10-9-21(15-22(23)26(30,31)32)33-25(35)34-13-11-18(12-14-34)24(16-1-5-19(28)6-2-16)17-3-7-20(29)8-4-17/h1-10,15H,11-14H2,(H,33,35)
InChIKeySTKNNIFAGMCHEZ-UHFFFAOYSA-N
XLogP7.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 137392019) is 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is STKNNIFAGMCHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N2O/c27-23-10-9-21(15-22(23)26(30,31)32)33-25(35)34-13-11-18(12-14-34)24(16-1-5-19(28)6-2-16)17-3-7-20(29)8-4-17/h1-10,15H,11-14H2,(H,33,35).
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 506.90 g/mol, XLogP of 7.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methylidene]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 137392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).