[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H21ClFN5O — CID 142567115

IUPAC[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CCC2CC1(CNc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H21ClFN5O/c23-16-1-4-18(5-2-16)25-14-22-12-15(13-22)7-10-28(22)21(30)19-11-17(24)3-6-20(19)29-26-8-9-27-29/h1-6,8-9,11,15,25H,7,10,12-14H2
InChIKeyMLJGNLQIXQEXKD-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.17
Rot. Bonds5

About [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 142567115) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID142567115
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CCC2CC1(CNc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H21ClFN5O/c23-16-1-4-18(5-2-16)25-14-22-12-15(13-22)7-10-28(22)21(30)19-11-17(24)3-6-20(19)29-26-8-9-27-29/h1-6,8-9,11,15,25H,7,10,12-14H2
InChIKeyMLJGNLQIXQEXKD-UHFFFAOYSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 142567161
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 142567168
(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 142567196
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 170648475
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 161426925
(3-amino-2,2-dimethylpyrrolidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115275242
(4-amino-2,2-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276128
[2-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 123314919
2-(2-chloro-4-fluorophenyl)triazole
CID 72711579
[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 142567115) is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cc(F)ccc1-n1nccn1)N1CCC2CC1(CNc1ccc(Cl)cc1)C2.
What is the InChIKey of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MLJGNLQIXQEXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-16-1-4-18(5-2-16)25-14-22-12-15(13-22)7-10-28(22)21(30)19-11-17(24)3-6-20(19)29-26-8-9-27-29/h1-6,8-9,11,15,25H,7,10,12-14H2.
What are the key properties of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 425.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 142567115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).