[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C22H21F5N6O — CID 129025772

IUPAC[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2-n2nccn2)C1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F5N6O/c1-13-3-2-8-32(18(13)12-29-19-5-4-14(11-28-19)22(25,26)27)21(34)16-9-15(23)10-17(24)20(16)33-30-6-7-31-33/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,28,29)/t13-,18?/m1/s1
InChIKeyWOJCJVZYASYJQN-YJJYDOSJSA-N
MW480.44 g/mol
LogP4.31
Rot. Bonds5

About [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 129025772) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID129025772
Molecular FormulaC22H21F5N6O
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2-n2nccn2)C1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F5N6O/c1-13-3-2-8-32(18(13)12-29-19-5-4-14(11-28-19)22(25,26)27)21(34)16-9-15(23)10-17(24)20(16)33-30-6-7-31-33/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,28,29)/t13-,18?/m1/s1
InChIKeyWOJCJVZYASYJQN-YJJYDOSJSA-N
XLogP4.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-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 [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 129025772) is [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2-n2nccn2)C1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is WOJCJVZYASYJQN-YJJYDOSJSA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-13-3-2-8-32(18(13)12-29-19-5-4-14(11-28-19)22(25,26)27)21(34)16-9-15(23)10-17(24)20(16)33-30-6-7-31-33/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,28,29)/t13-,18?/m1/s1.
What are the key properties of [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 480.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 129025772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).