3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H24ClF3N4O6 — CID 3687279

IUPAC3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H24ClF3N4O6/c1-12-6-7-14(11-16(12)26)33-20(34)17-18(21(33)35)24(22(36)37,8-3-9-31-23(30)38)32-19(17)13-4-2-5-15(10-13)39-25(27,28)29/h2,4-7,10-11,17-19,32H,3,8-9H2,1H3,(H,36,37)(H3,30,31,38)
InChIKeyNNMIPZJBHSJMQO-UHFFFAOYSA-N
MW568.94 g/mol
LogP3.27
Rot. Bonds8

About 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3687279) has the molecular formula C25H24ClF3N4O6 and a molecular weight of 568.94 g/mol. Its IUPAC name is 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3687279
Molecular FormulaC25H24ClF3N4O6
Molecular Weight568.94 g/mol
Exact Mass568.13
IUPAC Name3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H24ClF3N4O6/c1-12-6-7-14(11-16(12)26)33-20(34)17-18(21(33)35)24(22(36)37,8-3-9-31-23(30)38)32-19(17)13-4-2-5-15(10-13)39-25(27,28)29/h2,4-7,10-11,17-19,32H,3,8-9H2,1H3,(H,36,37)(H3,30,31,38)
InChIKeyNNMIPZJBHSJMQO-UHFFFAOYSA-N
XLogP3.27
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.94
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3687279) is 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NNMIPZJBHSJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O6/c1-12-6-7-14(11-16(12)26)33-20(34)17-18(21(33)35)24(22(36)37,8-3-9-31-23(30)38)32-19(17)13-4-2-5-15(10-13)39-25(27,28)29/h2,4-7,10-11,17-19,32H,3,8-9H2,1H3,(H,36,37)(H3,30,31,38).
What are the key properties of 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 568.94 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3687279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).