4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

C22H23ClF3N3O5 — CID 146615282

IUPAC4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(OCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClF3N3O5/c23-6-1-9-34-20-5-3-15(12-19(20)29(31)32)21(30)27-17-4-2-16(18(13-17)22(24,25)26)14-28-7-10-33-11-8-28/h2-5,12-13H,1,6-11,14H2,(H,27,30)
InChIKeyAFGNSYUUMDHYDQ-UHFFFAOYSA-N
MW501.89 g/mol
LogP4.71
Rot. Bonds9

About 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615282) has the molecular formula C22H23ClF3N3O5 and a molecular weight of 501.89 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615282
Molecular FormulaC22H23ClF3N3O5
Molecular Weight501.89 g/mol
Exact Mass501.13
IUPAC Name4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(OCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClF3N3O5/c23-6-1-9-34-20-5-3-15(12-19(20)29(31)32)21(30)27-17-4-2-16(18(13-17)22(24,25)26)14-28-7-10-33-11-8-28/h2-5,12-13H,1,6-11,14H2,(H,27,30)
InChIKeyAFGNSYUUMDHYDQ-UHFFFAOYSA-N
XLogP4.71
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615282) is 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1ccc(OCCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is AFGNSYUUMDHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O5/c23-6-1-9-34-20-5-3-15(12-19(20)29(31)32)21(30)27-17-4-2-16(18(13-17)22(24,25)26)14-28-7-10-33-11-8-28/h2-5,12-13H,1,6-11,14H2,(H,27,30).
What are the key properties of 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 501.89 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).