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

C31H33ClFN3O2 — CID 21076237

IUPACN-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
SMILESCC(C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33ClFN3O2/c1-21(22-9-4-2-5-10-22)30(37)34-28(23-11-6-3-7-12-23)15-16-35-17-24-19-36(20-25(24)18-35)31(38)29-26(32)13-8-14-27(29)33/h2-14,21,24-25,28H,15-20H2,1H3,(H,34,37)
InChIKeyCKEKCZLUESNREP-UHFFFAOYSA-N
MW534.08 g/mol
LogP5.53
Rot. Bonds8

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

N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide (PubChem CID 21076237) has the molecular formula C31H33ClFN3O2 and a molecular weight of 534.08 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
PubChem CID21076237
Molecular FormulaC31H33ClFN3O2
Molecular Weight534.08 g/mol
Exact Mass533.22
IUPAC NameN-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
SMILESCC(C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33ClFN3O2/c1-21(22-9-4-2-5-10-22)30(37)34-28(23-11-6-3-7-12-23)15-16-35-17-24-19-36(20-25(24)18-35)31(38)29-26(32)13-8-14-27(29)33/h2-14,21,24-25,28H,15-20H2,1H3,(H,34,37)
InChIKeyCKEKCZLUESNREP-UHFFFAOYSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide with MolForge

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Related Compounds

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
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
[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-[(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
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
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-[(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
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
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]pyridine-4-carboxamide
CID 69147891
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide
CID 91244723

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide?
The IUPAC name of 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) is N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide.
What is the SMILES notation for N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide?
The canonical SMILES for N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide is CC(C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide?
The InChIKey is CKEKCZLUESNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O2/c1-21(22-9-4-2-5-10-22)30(37)34-28(23-11-6-3-7-12-23)15-16-35-17-24-19-36(20-25(24)18-35)31(38)29-26(32)13-8-14-27(29)33/h2-14,21,24-25,28H,15-20H2,1H3,(H,34,37).
What are the key properties of N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide?
N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide has a molecular weight of 534.08 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide is sourced from PubChem (CID 21076237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).