N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H27F3N6O — CID 59186284

IUPACN-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C27H27F3N6O/c1-35-14-12-18(13-15-35)17-31-25(37)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(36(24)34-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16,18H,12-15,17H2,1H3,(H,31,37)(H,32,34)
InChIKeyMPVPONLYJKMTHN-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.23
Rot. Bonds6

About N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59186284) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59186284
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C27H27F3N6O/c1-35-14-12-18(13-15-35)17-31-25(37)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(36(24)34-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16,18H,12-15,17H2,1H3,(H,31,37)(H,32,34)
InChIKeyMPVPONLYJKMTHN-UHFFFAOYSA-N
XLogP5.23
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59186284) is N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCC(CNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is MPVPONLYJKMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-35-14-12-18(13-15-35)17-31-25(37)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(36(24)34-26)20-4-2-5-21(16-20)27(28,29)30/h2-11,16,18H,12-15,17H2,1H3,(H,31,37)(H,32,34).
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 508.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59186284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).