N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide

C21H20F5N5O — CID 157169364

IUPACN-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CCc1ccc(F)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F5N5O/c1-3-30(13(2)7-8-14-9-10-17(23)19(29-14)21(24,25)26)20(32)15-5-4-6-16(22)18(15)31-27-11-12-28-31/h4-6,9-13H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKeyANGVSMFUGYUOPW-ZDUSSCGKSA-N
MW453.42 g/mol
LogP4.44
Rot. Bonds7

About N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide

N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide (PubChem CID 157169364) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide
PubChem CID157169364
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC NameN-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CCc1ccc(F)c(C(F)(F)F)n1
InChIInChI=1S/C21H20F5N5O/c1-3-30(13(2)7-8-14-9-10-17(23)19(29-14)21(24,25)26)20(32)15-5-4-6-16(22)18(15)31-27-11-12-28-31/h4-6,9-13H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKeyANGVSMFUGYUOPW-ZDUSSCGKSA-N
XLogP4.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide
CID 146576877
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide
CID 157107935
N-ethyl-4,5-difluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrazin-2-yl]oxypropan-2-yl]benzamide
CID 146578001
N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide
CID 138555087
N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
CID 160569720
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
CID 161459989
N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
CID 146577185
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-ethyl-4-fluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
CID 146589961
N-ethyl-N-[(2S)-1-(methoxymethoxy)propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 90069302
5-chloro-N-methyl-N-[(3S)-1-quinolin-2-ylpentan-3-yl]-2-(triazol-2-yl)benzamide
CID 157142929
4-chloro-N-ethyl-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-4-fluoro-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-4-(hydroxymethyl)-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide;bis(N-ethyl-4-methyl-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide);N-ethyl-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-pyrazol-1-ylbenzamide;N-ethyl-N-[(2S)-1-(5-methylpyrazin-2-yl)oxypropan-2-yl]-2-(triazol-2-yl)benzamide
CID 157062720

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide (CID 157169364) is N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cccc(F)c1-n1nccn1)[C@@H](C)CCc1ccc(F)c(C(F)(F)F)n1.
What is the InChIKey of N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide?
The InChIKey is ANGVSMFUGYUOPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F5N5O/c1-3-30(13(2)7-8-14-9-10-17(23)19(29-14)21(24,25)26)20(32)15-5-4-6-16(22)18(15)31-27-11-12-28-31/h4-6,9-13H,3,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide?
N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide has a molecular weight of 453.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-[(2S)-4-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 157169364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).