4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

C23H26ClF3N4O4 — CID 146615713

IUPAC4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
InChIInChI=1S/C23H26ClF3N4O4/c1-29(2)18-13-30(14-18)12-16-4-6-17(11-19(16)23(25,26)27)28-22(32)15-5-7-21(35-9-3-8-24)20(10-15)31(33)34/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3,(H,28,32)
InChIKeyDCVGMIFKQRLOOM-UHFFFAOYSA-N
MW514.93 g/mol
LogP4.62
Rot. Bonds10

About 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615713) has the molecular formula C23H26ClF3N4O4 and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615713
Molecular FormulaC23H26ClF3N4O4
Molecular Weight514.93 g/mol
Exact Mass514.16
IUPAC Name4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
InChIInChI=1S/C23H26ClF3N4O4/c1-29(2)18-13-30(14-18)12-16-4-6-17(11-19(16)23(25,26)27)28-22(32)15-5-7-21(35-9-3-8-24)20(10-15)31(33)34/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3,(H,28,32)
InChIKeyDCVGMIFKQRLOOM-UHFFFAOYSA-N
XLogP4.62
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 54.62
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-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615713) is 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1.
What is the InChIKey of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is DCVGMIFKQRLOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O4/c1-29(2)18-13-30(14-18)12-16-4-6-17(11-19(16)23(25,26)27)28-22(32)15-5-7-21(35-9-3-8-24)20(10-15)31(33)34/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3,(H,28,32).
What are the key properties of 4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 514.93 g/mol, XLogP of 4.62, 10 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-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).