[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C27H28ClF4N5O — CID 69148638

IUPAC[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)CC3C2)cc1Cl
InChIInChI=1S/C27H28ClF4N5O/c1-17-3-6-21(11-24(17)28)33-9-2-10-35-13-18-15-36(16-19(18)14-35)26(38)23-12-34-37(25(23)27(30,31)32)22-7-4-20(29)5-8-22/h3-8,11-12,18-19,33H,2,9-10,13-16H2,1H3
InChIKeyBFABKNRLMMCXFF-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.50
Rot. Bonds7

About [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 69148638) has the molecular formula C27H28ClF4N5O and a molecular weight of 550.00 g/mol. Its IUPAC name is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID69148638
Molecular FormulaC27H28ClF4N5O
Molecular Weight550.00 g/mol
Exact Mass549.19
IUPAC Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)CC3C2)cc1Cl
InChIInChI=1S/C27H28ClF4N5O/c1-17-3-6-21(11-24(17)28)33-9-2-10-35-13-18-15-36(16-19(18)14-35)26(38)23-12-34-37(25(23)27(30,31)32)22-7-4-20(29)5-8-22/h3-8,11-12,18-19,33H,2,9-10,13-16H2,1H3
InChIKeyBFABKNRLMMCXFF-UHFFFAOYSA-N
XLogP5.50
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69150226
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
CID 69148434
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69146682
(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 69149503
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
CID 69147489
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69146912
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 69147302
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 69148702
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 69149218
3-(3-chloro-4-methylphenyl)-3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146881
[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 69262519

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 69148638) is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccc(NCCCN2CC3CN(C(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)CC3C2)cc1Cl.
What is the InChIKey of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is BFABKNRLMMCXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N5O/c1-17-3-6-21(11-24(17)28)33-9-2-10-35-13-18-15-36(16-19(18)14-35)26(38)23-12-34-37(25(23)27(30,31)32)22-7-4-20(29)5-8-22/h3-8,11-12,18-19,33H,2,9-10,13-16H2,1H3.
What are the key properties of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 550.00 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 69148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).