2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C18H15ClF3N3O3 — CID 1258448

IUPAC2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClF3N3O3/c19-14-5-4-12(25(27)28)10-13(14)17(26)23-15-9-11(18(20,21)22)3-6-16(15)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H,23,26)
InChIKeyGKRFHXWNYNRNGG-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.12
Rot. Bonds4

About 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 1258448) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID1258448
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClF3N3O3/c19-14-5-4-12(25(27)28)10-13(14)17(26)23-15-9-11(18(20,21)22)3-6-16(15)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H,23,26)
InChIKeyGKRFHXWNYNRNGG-UHFFFAOYSA-N
XLogP5.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 1258448) is 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GKRFHXWNYNRNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-14-5-4-12(25(27)28)10-13(14)17(26)23-15-9-11(18(20,21)22)3-6-16(15)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8H2,(H,23,26).
What are the key properties of 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 413.78 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1258448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).