N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide

C14H22F3N5O — CID 91775394

IUPACN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CCC(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5O/c1-21(2)8-11-19-20-13(22(11)3)9-6-10(7-9)18-12(23)4-5-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,23)
InChIKeyCGJDFFFDBJMEIY-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.58
Rot. Bonds6

About N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide (PubChem CID 91775394) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide
PubChem CID91775394
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CCC(F)(F)F)C2)n1C
InChIInChI=1S/C14H22F3N5O/c1-21(2)8-11-19-20-13(22(11)3)9-6-10(7-9)18-12(23)4-5-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,23)
InChIKeyCGJDFFFDBJMEIY-UHFFFAOYSA-N
XLogP1.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
1-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86795862
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropanecarboxamide
CID 56715311
N-{rel-(3R,4S)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide hydrochloride
CID 72913811
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 75504256
N~2~-{[5-(trans-3-aminocyclobutyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide
CID 91766989
cis-3-(4-ethyl-5-{[methyl(2,2,2-trifluoroethyl)amino]methyl}-4H-1,2,4-triazol-3-yl)cyclobutanamine
CID 91780298
4,4,4-trifluoro-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 118778679
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-3-methylcyclopropane-1-carboxamide
CID 136531551
2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 60707584
(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64574830
(2S,3S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 64575406

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide (CID 91775394) is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide is CN(C)Cc1nnc(C2CC(NC(=O)CCC(F)(F)F)C2)n1C.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide?
The InChIKey is CGJDFFFDBJMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-21(2)8-11-19-20-13(22(11)3)9-6-10(7-9)18-12(23)4-5-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,23).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide?
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide has a molecular weight of 333.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 91775394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).