5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide

C20H20ClF3N6O — CID 118917698

IUPAC5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide
SMILESCCC(CNc1ccc(C(F)(F)F)nc1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H20ClF3N6O/c1-3-15(12-25-14-5-7-18(26-11-14)20(22,23)24)29(2)19(31)16-10-13(21)4-6-17(16)30-27-8-9-28-30/h4-11,15,25H,3,12H2,1-2H3
InChIKeyAQZJPNGKVHGLBO-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.30
Rot. Bonds7

About 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide

5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide (PubChem CID 118917698) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide
PubChem CID118917698
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide
SMILESCCC(CNc1ccc(C(F)(F)F)nc1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H20ClF3N6O/c1-3-15(12-25-14-5-7-18(26-11-14)20(22,23)24)29(2)19(31)16-10-13(21)4-6-17(16)30-27-8-9-28-30/h4-11,15,25H,3,12H2,1-2H3
InChIKeyAQZJPNGKVHGLBO-UHFFFAOYSA-N
XLogP4.30
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid
CID 118917724
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 118917706
N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
CID 118917734
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide
CID 131985588
5-chloro-N-methyl-N-[(3S)-1-quinolin-2-ylpentan-3-yl]-2-(triazol-2-yl)benzamide
CID 157142929
N,6-dimethyl-3-(triazol-2-yl)-N-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-3-yl]pyridine-2-carboxamide
CID 148554468
5-chloro-N-[4-methyl-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]hexyl]-2-(triazol-2-yl)benzamide
CID 123990626
5-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]cyclopentyl]benzamide
CID 153410643
[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
CID 123574435
N-ethyl-4,5-difluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrazin-2-yl]oxypropan-2-yl]benzamide
CID 146578001
N,5-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)oxybutan-2-yl]-2-(triazol-2-yl)benzamide
CID 131985614

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide?
The IUPAC name of 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide (CID 118917698) is 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide?
The canonical SMILES for 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide is CCC(CNc1ccc(C(F)(F)F)nc1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide?
The InChIKey is AQZJPNGKVHGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-3-15(12-25-14-5-7-18(26-11-14)20(22,23)24)29(2)19(31)16-10-13(21)4-6-17(16)30-27-8-9-28-30/h4-11,15,25H,3,12H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide?
5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide has a molecular weight of 452.87 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 118917698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).