N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid

C27H26F4N2O5 — CID 155868101

IUPACN-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN2C[C@@H]3[C@H](NC(=O)c4ccc(C)o4)c4ccccc4[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O3.C2HF3O2/c1-15-7-10-23(31-15)25(29)27-24-19-6-4-3-5-18(19)20-13-28(14-21(20)24)12-16-11-17(30-2)8-9-22(16)26;3-2(4,5)1(6)7/h3-11,20-21,24H,12-14H2,1-2H3,(H,27,29);(H,6,7)/t20-,21-,24+;/m0./s1
InChIKeyMQJRBIFSDBAYIE-JZHGLUDASA-N
MW534.51 g/mol
LogP5.07
Rot. Bonds5

About N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155868101) has the molecular formula C27H26F4N2O5 and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155868101
Molecular FormulaC27H26F4N2O5
Molecular Weight534.51 g/mol
Exact Mass534.18
IUPAC NameN-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN2C[C@@H]3[C@H](NC(=O)c4ccc(C)o4)c4ccccc4[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O3.C2HF3O2/c1-15-7-10-23(31-15)25(29)27-24-19-6-4-3-5-18(19)20-13-28(14-21(20)24)12-16-11-17(30-2)8-9-22(16)26;3-2(4,5)1(6)7/h3-11,20-21,24H,12-14H2,1-2H3,(H,27,29);(H,6,7)/t20-,21-,24+;/m0./s1
InChIKeyMQJRBIFSDBAYIE-JZHGLUDASA-N
XLogP5.07
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155867759
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 69442872
N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155868363
(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330571
N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155867705
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155868364
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304923
N-[(3aR,4S,8bR)-2-[2-(dimethylamino)-2-oxoethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155867222
N-[[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 131923524
N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
CID 133134966

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155868101) is N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(F)c(CN2C[C@@H]3[C@H](NC(=O)c4ccc(C)o4)c4ccccc4[C@@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MQJRBIFSDBAYIE-JZHGLUDASA-N. The full InChI is InChI=1S/C25H25FN2O3.C2HF3O2/c1-15-7-10-23(31-15)25(29)27-24-19-6-4-3-5-18(19)20-13-28(14-21(20)24)12-16-11-17(30-2)8-9-22(16)26;3-2(4,5)1(6)7/h3-11,20-21,24H,12-14H2,1-2H3,(H,27,29);(H,6,7)/t20-,21-,24+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).