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

C25H29ClFN3O3 — CID 69148945

IUPACN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C25H29ClFN3O3/c1-33-16-23(31)28-22(17-6-3-2-4-7-17)10-11-29-12-18-14-30(15-19(18)13-29)25(32)24-20(26)8-5-9-21(24)27/h2-9,18-19,22H,10-16H2,1H3,(H,28,31)/t18?,19?,22-/m0/s1
InChIKeyJDJYXVSEKMRFIG-AJTFCVKESA-N
MW473.98 g/mol
LogP3.38
Rot. Bonds8

About 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

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 (PubChem CID 69148945) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methoxyacetamide
PubChem CID69148945
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C25H29ClFN3O3/c1-33-16-23(31)28-22(17-6-3-2-4-7-17)10-11-29-12-18-14-30(15-19(18)13-29)25(32)24-20(26)8-5-9-21(24)27/h2-9,18-19,22H,10-16H2,1H3,(H,28,31)/t18?,19?,22-/m0/s1
InChIKeyJDJYXVSEKMRFIG-AJTFCVKESA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148459
3-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148461
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-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxybenzamide
CID 69146804
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylbenzamide
CID 69149143
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methoxybenzamide
CID 69147495
1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide
CID 90936339
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-benzyl-1-methylurea
CID 69147208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JDJYXVSEKMRFIG-AJTFCVKESA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-33-16-23(31)28-22(17-6-3-2-4-7-17)10-11-29-12-18-14-30(15-19(18)13-29)25(32)24-20(26)8-5-9-21(24)27/h2-9,18-19,22H,10-16H2,1H3,(H,28,31)/t18?,19?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.98 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69148945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).