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

C19H23F3N4O3 — CID 86642104

IUPACN-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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/C19H23F3N4O3/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/h3,5,13H,2,4,6-11H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeySLRMHKYHMWYIFI-CYBMUJFWSA-N
MW412.41 g/mol
LogP1.22
Rot. Bonds3

About N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86642104) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86642104
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC NameN-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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/C19H23F3N4O3/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/h3,5,13H,2,4,6-11H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeySLRMHKYHMWYIFI-CYBMUJFWSA-N
XLogP1.22
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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-{[(1R)-4,9-Dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642105
N-[((3S)-1-{[(2R)-4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-3-pyrrolidinyl)methyl]-2,2,2-trifluoroacetamide
CID 86642114
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
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58506925
N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
CID 67363785
(1R)-1-[(4-Amino-4-methyl-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68595973
(1R)-1-[(4-Amino-4-methyl-1-piperidinyl)methyl]-1,2,5,6-tetrahydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68596222
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
CID 68600840
2-[(4-Aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 76807631
(1R)-1-[(4-Isocyanato-4-methyl-1-piperidinyl)methyl]-1,2,5,6-tetrahydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 86642103

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide (CID 86642104) is N-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-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-8(12),9-dien-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-8(12),9-dien-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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SLRMHKYHMWYIFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23F3N4O3/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/h3,5,13H,2,4,6-11H2,1H3,(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-8(12),9-dien-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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 412.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86642104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).