N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C21H25ClFN3O — CID 123269236

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)N1CC2CN(CC3C=CC=CC3)CC2C1
InChIInChI=1S/C21H25ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-4,6-8,15,17-18H,5,9-14H2,(H,24,27)
InChIKeyUERDKAPHCJDRJJ-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.68
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 123269236) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID123269236
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)N1CC2CN(CC3C=CC=CC3)CC2C1
InChIInChI=1S/C21H25ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-4,6-8,15,17-18H,5,9-14H2,(H,24,27)
InChIKeyUERDKAPHCJDRJJ-UHFFFAOYSA-N
XLogP3.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 123269236) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)N1CC2CN(CC3C=CC=CC3)CC2C1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is UERDKAPHCJDRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-4,6-8,15,17-18H,5,9-14H2,(H,24,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 389.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(cyclohexa-2,4-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 123269236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).