N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide

C18H16ClF3N4O — CID 89152181

IUPACN-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNc1ccccc1CNC(=O)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N4O/c19-13-8-12(18(20,21)22)10-24-16(13)26-7-3-6-15(26)17(27)25-9-11-4-1-2-5-14(11)23/h1-5,7-8,10,15H,6,9,23H2,(H,25,27)
InChIKeyCHSJVASPYIJDBQ-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.74
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide

N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 89152181) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID89152181
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC NameN-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide
SMILESNc1ccccc1CNC(=O)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N4O/c19-13-8-12(18(20,21)22)10-24-16(13)26-7-3-6-15(26)17(27)25-9-11-4-1-2-5-14(11)23/h1-5,7-8,10,15H,6,9,23H2,(H,25,27)
InChIKeyCHSJVASPYIJDBQ-UHFFFAOYSA-N
XLogP3.74
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide (CID 89152181) is N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide is Nc1ccccc1CNC(=O)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is CHSJVASPYIJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c19-13-8-12(18(20,21)22)10-24-16(13)26-7-3-6-15(26)17(27)25-9-11-4-1-2-5-14(11)23/h1-5,7-8,10,15H,6,9,23H2,(H,25,27).
What are the key properties of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?
N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 396.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 89152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).