2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

C26H18Cl2F3N3O2 — CID 53301743

IUPAC2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl2F3N3O2/c27-18-11-8-16(19(28)12-18)13-33-25(36)21-20(14-6-9-17(10-7-14)26(29,30)31)22(34-24(21)32)23(35)15-4-2-1-3-5-15/h1-12,34H,13,32H2,(H,33,36)
InChIKeyNSNOQJMHTQRSSQ-UHFFFAOYSA-N
MW532.35 g/mol
LogP6.75
Rot. Bonds6

About 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 53301743) has the molecular formula C26H18Cl2F3N3O2 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID53301743
Molecular FormulaC26H18Cl2F3N3O2
Molecular Weight532.35 g/mol
Exact Mass531.07
IUPAC Name2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl2F3N3O2/c27-18-11-8-16(19(28)12-18)13-33-25(36)21-20(14-6-9-17(10-7-14)26(29,30)31)22(34-24(21)32)23(35)15-4-2-1-3-5-15/h1-12,34H,13,32H2,(H,33,36)
InChIKeyNSNOQJMHTQRSSQ-UHFFFAOYSA-N
XLogP6.75
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 53301743) is 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is NSNOQJMHTQRSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O2/c27-18-11-8-16(19(28)12-18)13-33-25(36)21-20(14-6-9-17(10-7-14)26(29,30)31)22(34-24(21)32)23(35)15-4-2-1-3-5-15/h1-12,34H,13,32H2,(H,33,36).
What are the key properties of 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 532.35 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzoyl-N-[(2,4-dichlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53301743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).