4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide

C57H61ClF4N6O4 — CID 159357785

IUPAC4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H24N2O2.C19H19F3N2O.C18H18ClFN2O/c1-2-24-19-11-7-16(8-12-19)20(23)22-18-9-5-15(6-10-18)17-4-3-13-21-14-17;20-19(21,22)16-7-3-14(4-8-16)18(25)24-17-9-5-13(6-10-17)15-2-1-11-23-12-15;19-14-5-8-16(17(20)10-14)18(23)22-15-6-3-12(4-7-15)13-2-1-9-21-11-13/h5-12,17,21H,2-4,13-14H2,1H3,(H,22,23);3-10,15,23H,1-2,11-12H2,(H,24,25);3-8,10,13,21H,1-2,9,11H2,(H,22,23)
InChIKeyLIDJEWTZEWHICA-UHFFFAOYSA-N
MW1005.60 g/mol
LogP12.43
Rot. Bonds11

About 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide

4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide (PubChem CID 159357785) has the molecular formula C57H61ClF4N6O4 and a molecular weight of 1005.60 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide
PubChem CID159357785
Molecular FormulaC57H61ClF4N6O4
Molecular Weight1005.60 g/mol
Exact Mass1004.44
IUPAC Name4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H24N2O2.C19H19F3N2O.C18H18ClFN2O/c1-2-24-19-11-7-16(8-12-19)20(23)22-18-9-5-15(6-10-18)17-4-3-13-21-14-17;20-19(21,22)16-7-3-14(4-8-16)18(25)24-17-9-5-13(6-10-17)15-2-1-11-23-12-15;19-14-5-8-16(17(20)10-14)18(23)22-15-6-3-12(4-7-15)13-2-1-9-21-11-13/h5-12,17,21H,2-4,13-14H2,1H3,(H,22,23);3-10,15,23H,1-2,11-12H2,(H,24,25);3-8,10,13,21H,1-2,9,11H2,(H,22,23)
InChIKeyLIDJEWTZEWHICA-UHFFFAOYSA-N
XLogP12.43
TPSA132.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.60
LogP ≤ 512.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide (CID 159357785) is 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide is CCOc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(C2CCCNC2)cc1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide?
The InChIKey is LIDJEWTZEWHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C19H19F3N2O.C18H18ClFN2O/c1-2-24-19-11-7-16(8-12-19)20(23)22-18-9-5-15(6-10-18)17-4-3-13-21-14-17;20-19(21,22)16-7-3-14(4-8-16)18(25)24-17-9-5-13(6-10-17)15-2-1-11-23-12-15;19-14-5-8-16(17(20)10-14)18(23)22-15-6-3-12(4-7-15)13-2-1-9-21-11-13/h5-12,17,21H,2-4,13-14H2,1H3,(H,22,23);3-10,15,23H,1-2,11-12H2,(H,24,25);3-8,10,13,21H,1-2,9,11H2,(H,22,23).
What are the key properties of 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide?
4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide has a molecular weight of 1005.60 g/mol, XLogP of 12.43, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(4-piperidin-3-ylphenyl)benzamide;4-ethoxy-N-(4-piperidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 159357785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).