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

C16H24F3N5O — CID 95210302

IUPACN-[(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
SMILESCC(C)C[C@@H](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)/t11-/m1/s1
InChIKeyHOPCZJUQWKRHRW-LLVKDONJSA-N
MW359.40 g/mol
LogP1.97
Rot. Bonds5

About 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

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 (PubChem CID 95210302) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID95210302
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC NameN-[(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
SMILESCC(C)C[C@@H](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)/t11-/m1/s1
InChIKeyHOPCZJUQWKRHRW-LLVKDONJSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CC1)c1nnc2n1CCNCC2.
What is the InChIKey of 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?
The InChIKey is HOPCZJUQWKRHRW-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 95210302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).