[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C22H24F3N7O — CID 162596218

IUPAC[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2nn[nH]n2)c(C(=O)N2CCCC(C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H24F3N7O/c1-13-5-7-16(20-28-30-31-29-20)17(10-13)21(33)32-9-3-4-14(2)18(32)12-27-19-8-6-15(11-26-19)22(23,24)25/h5-8,10-11,14,18H,3-4,9,12H2,1-2H3,(H,26,27)(H,28,29,30,31)/t14?,18-/m1/s1
InChIKeyDOAGAHVIBNSJBY-XPKAQORNSA-N
MW459.48 g/mol
LogP3.94
Rot. Bonds5

About [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 162596218) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID162596218
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2nn[nH]n2)c(C(=O)N2CCCC(C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H24F3N7O/c1-13-5-7-16(20-28-30-31-29-20)17(10-13)21(33)32-9-3-4-14(2)18(32)12-27-19-8-6-15(11-26-19)22(23,24)25/h5-8,10-11,14,18H,3-4,9,12H2,1-2H3,(H,26,27)(H,28,29,30,31)/t14?,18-/m1/s1
InChIKeyDOAGAHVIBNSJBY-XPKAQORNSA-N
XLogP3.94
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 162596218) is [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2nn[nH]n2)c(C(=O)N2CCCC(C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is DOAGAHVIBNSJBY-XPKAQORNSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-13-5-7-16(20-28-30-31-29-20)17(10-13)21(33)32-9-3-4-14(2)18(32)12-27-19-8-6-15(11-26-19)22(23,24)25/h5-8,10-11,14,18H,3-4,9,12H2,1-2H3,(H,26,27)(H,28,29,30,31)/t14?,18-/m1/s1.
What are the key properties of [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 162596218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).