N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide

C18H21F3N4O3 — CID 86642114

IUPACN-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1CCc2ccc(=O)n3c2N1C[C@H]3CN1CC[C@@H](CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)17(28)22-7-11-5-6-23(8-11)9-13-10-24-14(26)3-1-12-2-4-15(27)25(13)16(12)24/h2,4,11,13H,1,3,5-10H2,(H,22,28)/t11-,13+/m0/s1
InChIKeyRDIBSEORHRICMG-WCQYABFASA-N
MW398.39 g/mol
LogP0.68
Rot. Bonds4

About N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 86642114) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID86642114
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC NameN-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1CCc2ccc(=O)n3c2N1C[C@H]3CN1CC[C@@H](CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)17(28)22-7-11-5-6-23(8-11)9-13-10-24-14(26)3-1-12-2-4-15(27)25(13)16(12)24/h2,4,11,13H,1,3,5-10H2,(H,22,28)/t11-,13+/m0/s1
InChIKeyRDIBSEORHRICMG-WCQYABFASA-N
XLogP0.68
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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
(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
CID 166840113
(1R)-1-{[(3S)-3-(aminomethyl)-1-pyrrolidinyl]methyl}-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68596242

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 86642114) is N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is O=C1CCc2ccc(=O)n3c2N1C[C@H]3CN1CC[C@@H](CNC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is RDIBSEORHRICMG-WCQYABFASA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)17(28)22-7-11-5-6-23(8-11)9-13-10-24-14(26)3-1-12-2-4-15(27)25(13)16(12)24/h2,4,11,13H,1,3,5-10H2,(H,22,28)/t11-,13+/m0/s1.
What are the key properties of N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 398.39 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86642114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).