(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene

C33H36F10N2O2 — CID 144785602

IUPAC(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESC.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1NC[C@@H]2CCCN12
InChIInChI=1S/C17H16F4O.C9H6F6.C6H10N2O.CH4/c1-10(2)13-8-14(16(22-3)9-15(13)18)11-4-6-12(7-5-11)17(19,20)21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;9-6-7-4-5-2-1-3-8(5)6;/h4-10H,1-3H3;2-4H,1H3;5H,1-4H2,(H,7,9);1H4/t;;5-;/m..0./s1
InChIKeyDYZJTGQMKKCQLK-BAHCQAMFSA-N
MW682.64 g/mol
LogP10.49
Rot. Bonds3

About (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene

(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 144785602) has the molecular formula C33H36F10N2O2 and a molecular weight of 682.64 g/mol. Its IUPAC name is (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
PubChem CID144785602
Molecular FormulaC33H36F10N2O2
Molecular Weight682.64 g/mol
Exact Mass682.26
IUPAC Name(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESC.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1NC[C@@H]2CCCN12
InChIInChI=1S/C17H16F4O.C9H6F6.C6H10N2O.CH4/c1-10(2)13-8-14(16(22-3)9-15(13)18)11-4-6-12(7-5-11)17(19,20)21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;9-6-7-4-5-2-1-3-8(5)6;/h4-10H,1-3H3;2-4H,1H3;5H,1-4H2,(H,7,9);1H4/t;;5-;/m..0./s1
InChIKeyDYZJTGQMKKCQLK-BAHCQAMFSA-N
XLogP10.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene with MolForge

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Related Compounds

CID 88951056
CID 88951056
(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121470
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
CID 87174097
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90148854
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
CID 71124222
(7aR)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 119094860
[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol
CID 59287355
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-cyclopropyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methylidene-1,3-oxazolidin-2-one
CID 162552001
1-(4-ethylphenyl)-4-fluoro-2-methoxy-5-propan-2-ylbenzene
CID 59435901
5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78098385
N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide
CID 162614557

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene (CID 144785602) is (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene is C.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1NC[C@@H]2CCCN12.
What is the InChIKey of (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is DYZJTGQMKKCQLK-BAHCQAMFSA-N. The full InChI is InChI=1S/C17H16F4O.C9H6F6.C6H10N2O.CH4/c1-10(2)13-8-14(16(22-3)9-15(13)18)11-4-6-12(7-5-11)17(19,20)21;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;9-6-7-4-5-2-1-3-8(5)6;/h4-10H,1-3H3;2-4H,1H3;5H,1-4H2,(H,7,9);1H4/t;;5-;/m..0./s1.
What are the key properties of (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene?
(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 682.64 g/mol, XLogP of 10.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 144785602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).