4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

C27H29ClFN3O2 — CID 58867118

IUPAC4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C27H29ClFN3O2/c1-30(2)22-14-15-32(17-22)26-13-10-21(16-25(26)29)31(3)27(33)19-8-11-23(12-9-19)34-18-20-6-4-5-7-24(20)28/h4-13,16,22H,14-15,17-18H2,1-3H3
InChIKeyVXJHPXSSNMWCIY-UHFFFAOYSA-N
MW482.00 g/mol
LogP5.47
Rot. Bonds7

About 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (PubChem CID 58867118) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
PubChem CID58867118
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC Name4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C27H29ClFN3O2/c1-30(2)22-14-15-32(17-22)26-13-10-21(16-25(26)29)31(3)27(33)19-8-11-23(12-9-19)34-18-20-6-4-5-7-24(20)28/h4-13,16,22H,14-15,17-18H2,1-3H3
InChIKeyVXJHPXSSNMWCIY-UHFFFAOYSA-N
XLogP5.47
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The IUPAC name of 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (CID 58867118) is 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is CN(C(=O)c1ccc(OCc2ccccc2Cl)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The InChIKey is VXJHPXSSNMWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-30(2)22-14-15-32(17-22)26-13-10-21(16-25(26)29)31(3)27(33)19-8-11-23(12-9-19)34-18-20-6-4-5-7-24(20)28/h4-13,16,22H,14-15,17-18H2,1-3H3.
What are the key properties of 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide has a molecular weight of 482.00 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methoxy]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is sourced from PubChem (CID 58867118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).