N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide

C19H21F3N4O3 — CID 86642105

IUPACN-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESCC1(NC(=O)C(F)(F)F)CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C19H21F3N4O3/c1-18(23-17(29)19(20,21)22)6-8-24(9-7-18)10-13-11-25-14(27)4-2-12-3-5-15(28)26(13)16(12)25/h2-5,13H,6-11H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyJSAKLRQYVXLCSF-CYBMUJFWSA-N
MW410.40 g/mol
LogP1.25
Rot. Bonds3

About N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide

N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86642105) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86642105
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC NameN-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESCC1(NC(=O)C(F)(F)F)CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C19H21F3N4O3/c1-18(23-17(29)19(20,21)22)6-8-24(9-7-18)10-13-11-25-14(27)4-2-12-3-5-15(28)26(13)16(12)25/h2-5,13H,6-11H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyJSAKLRQYVXLCSF-CYBMUJFWSA-N
XLogP1.25
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1'-[4-(5-Fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one
CID 71011868
N-(1-{[(2R)-4,9-Dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642104
N-[((3S)-1-{[(1R)-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-3-pyrrolidinyl)methyl]-2,2,2-trifluoroacetamide
CID 86642115
6-amino-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 132122257
6-amino-1'-(2,2-difluoroethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 134382162
2-[[4-[[(E,4Z)-4-ethylidene-6-fluorohept-5-enyl]amino]piperidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 143896404
8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 144985924
3a-Methyl-3-[1-[4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]-1,4-dihydrobenzimidazol-2-one
CID 164006250
3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
CID 143896377
1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001796
(2R)-2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200889

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide (CID 86642105) is N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide is CC1(NC(=O)C(F)(F)F)CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JSAKLRQYVXLCSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-18(23-17(29)19(20,21)22)6-8-24(9-7-18)10-13-11-25-14(27)4-2-12-3-5-15(28)26(13)16(12)25/h2-5,13H,6-11H2,1H3,(H,23,29)/t13-/m1/s1.
What are the key properties of N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 410.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86642105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).