(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H18F4N4O — CID 131685521

IUPAC(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2ncc(C(F)(F)F)[nH]2)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H18F4N4O/c19-12-3-1-11(2-4-12)9-26-13-5-6-25(14(13)7-17(26)27)10-16-23-8-15(24-16)18(20,21)22/h1-4,8,13-14H,5-7,9-10H2,(H,23,24)/t13-,14-/m0/s1
InChIKeyPPRMMSBWAUOGSM-KBPBESRZSA-N
MW382.36 g/mol
LogP2.94
Rot. Bonds4

About (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685521) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685521
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@H](CCN2Cc2ncc(C(F)(F)F)[nH]2)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H18F4N4O/c19-12-3-1-11(2-4-12)9-26-13-5-6-25(14(13)7-17(26)27)10-16-23-8-15(24-16)18(20,21)22/h1-4,8,13-14H,5-7,9-10H2,(H,23,24)/t13-,14-/m0/s1
InChIKeyPPRMMSBWAUOGSM-KBPBESRZSA-N
XLogP2.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-4-(pyridin-3-ylmethyl)-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685692
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136746
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685485
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685696
(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbutyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155864644
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aS,6aS)-4-[(2,5-dimethylpyrazol-3-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685516

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685521) is (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@H](CCN2Cc2ncc(C(F)(F)F)[nH]2)N1Cc1ccc(F)cc1.
What is the InChIKey of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is PPRMMSBWAUOGSM-KBPBESRZSA-N. The full InChI is InChI=1S/C18H18F4N4O/c19-12-3-1-11(2-4-12)9-26-13-5-6-25(14(13)7-17(26)27)10-16-23-8-15(24-16)18(20,21)22/h1-4,8,13-14H,5-7,9-10H2,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 382.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).