N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C27H30F7N3O — CID 87627482

IUPACN-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1C1CN(C2CCNCC2)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-16-11-20(28)3-4-22(16)23-15-37(21-5-8-35-9-6-21)10-7-24(23)36(2)25(38)17-12-18(26(29,30)31)14-19(13-17)27(32,33)34/h3-4,11-14,21,23-24,35H,5-10,15H2,1-2H3
InChIKeyHONHSJJMJIBMNA-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.85
Rot. Bonds4

About N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87627482) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87627482
Molecular FormulaC27H30F7N3O
Molecular Weight545.54 g/mol
Exact Mass545.23
IUPAC NameN-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1C1CN(C2CCNCC2)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-16-11-20(28)3-4-22(16)23-15-37(21-5-8-35-9-6-21)10-7-24(23)36(2)25(38)17-12-18(26(29,30)31)14-19(13-17)27(32,33)34/h3-4,11-14,21,23-24,35H,5-10,15H2,1-2H3
InChIKeyHONHSJJMJIBMNA-UHFFFAOYSA-N
XLogP5.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87627482) is N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is Cc1cc(F)ccc1C1CN(C2CCNCC2)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is HONHSJJMJIBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N3O/c1-16-11-20(28)3-4-22(16)23-15-37(21-5-8-35-9-6-21)10-7-24(23)36(2)25(38)17-12-18(26(29,30)31)14-19(13-17)27(32,33)34/h3-4,11-14,21,23-24,35H,5-10,15H2,1-2H3.
What are the key properties of N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 545.54 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).