(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H19F4N3O3 — CID 71041310

IUPAC(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H19F4N3O3/c22-14-1-3-15(4-2-14)26-20(30)27-11-13-9-10-28(19(29)18(13)12-27)16-5-7-17(8-6-16)31-21(23,24)25/h1-8,13,18H,9-12H2,(H,26,30)/t13-,18+/m0/s1
InChIKeyRPGIAZHLHQUFBN-SCLBCKFNSA-N
MW437.39 g/mol
LogP4.24
Rot. Bonds3

About (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide

(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71041310) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71041310
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H19F4N3O3/c22-14-1-3-15(4-2-14)26-20(30)27-11-13-9-10-28(19(29)18(13)12-27)16-5-7-17(8-6-16)31-21(23,24)25/h1-8,13,18H,9-12H2,(H,26,30)/t13-,18+/m0/s1
InChIKeyRPGIAZHLHQUFBN-SCLBCKFNSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009119
5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
CID 131730791
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
1-(4-fluorophenyl)-N-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42853639
1-(4-ethoxyphenyl)-3-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838878

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71041310) is (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(Nc1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is RPGIAZHLHQUFBN-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c22-14-1-3-15(4-2-14)26-20(30)27-11-13-9-10-28(19(29)18(13)12-27)16-5-7-17(8-6-16)31-21(23,24)25/h1-8,13,18H,9-12H2,(H,26,30)/t13-,18+/m0/s1.
What are the key properties of (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide?
(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71041310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).