N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide

C20H25FN6O2 — CID 167915046

IUPACN-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide
SMILESCc1cc(F)cc(-n2cc(C(=O)NC3CN(C(=O)C4(CN(C)C)CC4)C3)nn2)c1
InChIInChI=1S/C20H25FN6O2/c1-13-6-14(21)8-16(7-13)27-11-17(23-24-27)18(28)22-15-9-26(10-15)19(29)20(4-5-20)12-25(2)3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28)
InChIKeyILTQXMLAECBPSH-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.00
Rot. Bonds6

About N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide

N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide (PubChem CID 167915046) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide
PubChem CID167915046
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide
SMILESCc1cc(F)cc(-n2cc(C(=O)NC3CN(C(=O)C4(CN(C)C)CC4)C3)nn2)c1
InChIInChI=1S/C20H25FN6O2/c1-13-6-14(21)8-16(7-13)27-11-17(23-24-27)18(28)22-15-9-26(10-15)19(29)20(4-5-20)12-25(2)3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28)
InChIKeyILTQXMLAECBPSH-UHFFFAOYSA-N
XLogP1.00
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 100692044
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl-[1-(3-fluoro-5-methylphenyl)triazol-4-yl]methanone
CID 154786398
1-(3-methylphenyl)-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119387980
cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674914
(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-1-(4-fluorophenyl)triazole-4-carboxamide
CID 95293281
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332712
4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
CID 79046943
N-[[1-[1-(3-fluoro-5-methylphenyl)triazole-4-carbonyl]piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-2-methylcyclopropane-1-carboxamide
CID 166433353
N-[1-[1-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]-1-cyclohexyltriazole-4-carboxamide
CID 166343146
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68514420

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide (CID 167915046) is N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide is Cc1cc(F)cc(-n2cc(C(=O)NC3CN(C(=O)C4(CN(C)C)CC4)C3)nn2)c1.
What is the InChIKey of N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide?
The InChIKey is ILTQXMLAECBPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-13-6-14(21)8-16(7-13)27-11-17(23-24-27)18(28)22-15-9-26(10-15)19(29)20(4-5-20)12-25(2)3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28).
What are the key properties of N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide?
N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(dimethylamino)methyl]cyclopropanecarbonyl]azetidin-3-yl]-1-(3-fluoro-5-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 167915046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).