1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide

C18H14ClF4N3O — CID 70973021

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF4N3O/c19-14-8-12(18(21,22)23)10-24-16(14)26-7-1-2-15(26)17(27)25-9-11-3-5-13(20)6-4-11/h1,3-8,10,15H,2,9H2,(H,25,27)
InChIKeyOOQHVGGALGYMII-UHFFFAOYSA-N
MW399.78 g/mol
LogP4.30
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 70973021) has the molecular formula C18H14ClF4N3O and a molecular weight of 399.78 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID70973021
Molecular FormulaC18H14ClF4N3O
Molecular Weight399.78 g/mol
Exact Mass399.08
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF4N3O/c19-14-8-12(18(21,22)23)10-24-16(14)26-7-1-2-15(26)17(27)25-9-11-3-5-13(20)6-4-11/h1,3-8,10,15H,2,9H2,(H,25,27)
InChIKeyOOQHVGGALGYMII-UHFFFAOYSA-N
XLogP4.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide (CID 70973021) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide is O=C(NCc1ccc(F)cc1)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is OOQHVGGALGYMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O/c19-14-8-12(18(21,22)23)10-24-16(14)26-7-1-2-15(26)17(27)25-9-11-3-5-13(20)6-4-11/h1,3-8,10,15H,2,9H2,(H,25,27).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 399.78 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 70973021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).