N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide

C21H21F6N3O — CID 86670691

IUPACN-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCCN1c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O/c1-13-5-3-4-8-30(13)17-6-7-28-12-18(17)29(2)19(31)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h6-7,9-13H,3-5,8H2,1-2H3
InChIKeyBWGIYBLMKCFLCF-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.77
Rot. Bonds3

About N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide

N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86670691) has the molecular formula C21H21F6N3O and a molecular weight of 445.41 g/mol. Its IUPAC name is N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID86670691
Molecular FormulaC21H21F6N3O
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC NameN-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCCN1c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O/c1-13-5-3-4-8-30(13)17-6-7-28-12-18(17)29(2)19(31)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h6-7,9-13H,3-5,8H2,1-2H3
InChIKeyBWGIYBLMKCFLCF-UHFFFAOYSA-N
XLogP5.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide (CID 86670691) is N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide is CC1CCCCN1c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BWGIYBLMKCFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O/c1-13-5-3-4-8-30(13)17-6-7-28-12-18(17)29(2)19(31)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h6-7,9-13H,3-5,8H2,1-2H3.
What are the key properties of N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 445.41 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2-methylpiperidin-1-yl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86670691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).