N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C31H39F2N3O2 — CID 46888479

IUPACN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H39F2N3O2/c1-21-7-6-8-22(2)28(21)30(38)36-19-25-17-35(18-26(25)20-36)16-13-27(23-9-4-3-5-10-23)34-29(37)24-11-14-31(32,33)15-12-24/h3-10,24-27H,11-20H2,1-2H3,(H,34,37)/t25-,26+,27-/m0/s1
InChIKeyKIQJBZWNZGNCLV-VJGNERBWSA-N
MW523.67 g/mol
LogP5.38
Rot. Bonds7

About N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 46888479) has the molecular formula C31H39F2N3O2 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID46888479
Molecular FormulaC31H39F2N3O2
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC NameN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H39F2N3O2/c1-21-7-6-8-22(2)28(21)30(38)36-19-25-17-35(18-26(25)20-36)16-13-27(23-9-4-3-5-10-23)34-29(37)24-11-14-31(32,33)15-12-24/h3-10,24-27H,11-20H2,1-2H3,(H,34,37)/t25-,26+,27-/m0/s1
InChIKeyKIQJBZWNZGNCLV-VJGNERBWSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

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CID 11273508
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 46888479) is N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is KIQJBZWNZGNCLV-VJGNERBWSA-N. The full InChI is InChI=1S/C31H39F2N3O2/c1-21-7-6-8-22(2)28(21)30(38)36-19-25-17-35(18-26(25)20-36)16-13-27(23-9-4-3-5-10-23)34-29(37)24-11-14-31(32,33)15-12-24/h3-10,24-27H,11-20H2,1-2H3,(H,34,37)/t25-,26+,27-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 46888479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).