N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide

C28H33ClFN3O2 — CID 69150067

IUPACN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](CCN1CC2=CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-28(2,3)14-25(34)31-24(19-8-5-4-6-9-19)12-13-32-15-20-17-33(18-21(20)16-32)27(35)26-22(29)10-7-11-23(26)30/h4-11,17,21,24H,12-16,18H2,1-3H3,(H,31,34)/t21?,24-/m0/s1
InChIKeyKYBVVEJTEPQDBK-FHZUCYEKSA-N
MW498.04 g/mol
LogP5.43
Rot. Bonds7

About N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide (PubChem CID 69150067) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide
PubChem CID69150067
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](CCN1CC2=CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-28(2,3)14-25(34)31-24(19-8-5-4-6-9-19)12-13-32-15-20-17-33(18-21(20)16-32)27(35)26-22(29)10-7-11-23(26)30/h4-11,17,21,24H,12-16,18H2,1-3H3,(H,31,34)/t21?,24-/m0/s1
InChIKeyKYBVVEJTEPQDBK-FHZUCYEKSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 69147063
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 69149505
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
CID 69147148
3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
CID 69147116
2-cyclopentyl-N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 69147141
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
CID 69146086
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methoxyacetamide
CID 69148945
4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
CID 69148907
N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 21076237
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 69147061
N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4-fluorophenyl)acetamide
CID 69146130
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide (CID 69150067) is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H](CCN1CC2=CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide?
The InChIKey is KYBVVEJTEPQDBK-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-28(2,3)14-25(34)31-24(19-8-5-4-6-9-19)12-13-32-15-20-17-33(18-21(20)16-32)27(35)26-22(29)10-7-11-23(26)30/h4-11,17,21,24H,12-16,18H2,1-3H3,(H,31,34)/t21?,24-/m0/s1.
What are the key properties of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide?
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide has a molecular weight of 498.04 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 69150067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).