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)cyclopropane-1-carboxamide

C16H24F3N5O — CID 56715311

IUPACN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)CC(NC(=O)C1(C(F)(F)F)CC1)c1nnc2n1CCNCC2
InChIInChI=1S/C16H24F3N5O/c1-10(2)9-11(21-14(25)15(4-5-15)16(17,18)19)13-23-22-12-3-6-20-7-8-24(12)13/h10-11,20H,3-9H2,1-2H3,(H,21,25)
InChIKeyHOPCZJUQWKRHRW-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.97
Rot. Bonds5

About 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)cyclopropane-1-carboxamide

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)cyclopropane-1-carboxamide (PubChem CID 56715311) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 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)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID56715311
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC NameN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)CC(NC(=O)C1(C(F)(F)F)CC1)c1nnc2n1CCNCC2
InChIInChI=1S/C16H24F3N5O/c1-10(2)9-11(21-14(25)15(4-5-15)16(17,18)19)13-23-22-12-3-6-20-7-8-24(12)13/h10-11,20H,3-9H2,1-2H3,(H,21,25)
InChIKeyHOPCZJUQWKRHRW-UHFFFAOYSA-N
XLogP1.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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)cyclopropane-1-carboxamide with MolForge

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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
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
CID 56702284
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323
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
N-(cis-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)-4,4,4-trifluorobutanamide
CID 91775394
N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 95210301
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 95210302
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 103732478
(4,4-difluoropyrrolidin-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120954692

Frequently Asked Questions

What is the IUPAC name of 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)cyclopropane-1-carboxamide?
The IUPAC name of 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)cyclopropane-1-carboxamide (CID 56715311) is 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)cyclopropane-1-carboxamide.
What is the SMILES notation for 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)cyclopropane-1-carboxamide?
The canonical SMILES for 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)cyclopropane-1-carboxamide is CC(C)CC(NC(=O)C1(C(F)(F)F)CC1)c1nnc2n1CCNCC2.
What is the InChIKey of 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)cyclopropane-1-carboxamide?
The InChIKey is HOPCZJUQWKRHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-10(2)9-11(21-14(25)15(4-5-15)16(17,18)19)13-23-22-12-3-6-20-7-8-24(12)13/h10-11,20H,3-9H2,1-2H3,(H,21,25).
What are the key properties of 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)cyclopropane-1-carboxamide?
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)cyclopropane-1-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)cyclopropane-1-carboxamide is sourced from PubChem (CID 56715311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).