[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone

C21H21ClF3N7O — CID 123574435

IUPAC[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-2-10-31(17(13)12-26-19-7-6-18(29-30-19)21(23,24)25)20(33)15-11-14(22)4-5-16(15)32-27-8-9-28-32/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,26,30)
InChIKeyDOMZNEDFRRLOTC-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.08
Rot. Bonds5

About [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123574435) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123574435
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC Name[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-2-10-31(17(13)12-26-19-7-6-18(29-30-19)21(23,24)25)20(33)15-11-14(22)4-5-16(15)32-27-8-9-28-32/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,26,30)
InChIKeyDOMZNEDFRRLOTC-UHFFFAOYSA-N
XLogP4.08
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
6-[[3-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-2-yl]methylamino]pyridazine-3-carbonitrile
CID 123869673
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123244107
[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118320280
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320120
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123623230
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320168
[2-chloro-6-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123315650

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone (CID 123574435) is [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone is CC1CCCN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ccc(C(F)(F)F)nn1.
What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is DOMZNEDFRRLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-13-3-2-10-31(17(13)12-26-19-7-6-18(29-30-19)21(23,24)25)20(33)15-11-14(22)4-5-16(15)32-27-8-9-28-32/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,26,30).
What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone?
[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 479.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123574435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).