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

C31H34ClFN4O2 — CID 69147208

IUPAC3-[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
SMILESCN(Cc1ccccc1)C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C31H34ClFN4O2/c1-35(17-22-9-4-2-5-10-22)31(39)34-28(23-11-6-3-7-12-23)15-16-36-18-24-20-37(21-25(24)19-36)30(38)29-26(32)13-8-14-27(29)33/h2-14,24-25,28H,15-21H2,1H3,(H,34,39)/t24-,25?,28?/m0/s1
InChIKeyYDQYMCVYSZWSKY-UBWKCHSSSA-N
MW549.09 g/mol
LogP5.46
Rot. Bonds8

About 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

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 (PubChem CID 69147208) has the molecular formula C31H34ClFN4O2 and a molecular weight of 549.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID69147208
Molecular FormulaC31H34ClFN4O2
Molecular Weight549.09 g/mol
Exact Mass548.24
IUPAC Name3-[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
SMILESCN(Cc1ccccc1)C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C31H34ClFN4O2/c1-35(17-22-9-4-2-5-10-22)31(39)34-28(23-11-6-3-7-12-23)15-16-36-18-24-20-37(21-25(24)19-36)30(38)29-26(32)13-8-14-27(29)33/h2-14,24-25,28H,15-21H2,1H3,(H,34,39)/t24-,25?,28?/m0/s1
InChIKeyYDQYMCVYSZWSKY-UBWKCHSSSA-N
XLogP5.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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
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-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide
CID 69148230
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
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
2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide
CID 69146772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1ccccc1)C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YDQYMCVYSZWSKY-UBWKCHSSSA-N. The full InChI is InChI=1S/C31H34ClFN4O2/c1-35(17-22-9-4-2-5-10-22)31(39)34-28(23-11-6-3-7-12-23)15-16-36-18-24-20-37(21-25(24)19-36)30(38)29-26(32)13-8-14-27(29)33/h2-14,24-25,28H,15-21H2,1H3,(H,34,39)/t24-,25?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.09 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69147208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).