4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide

C22H24ClFN2O3 — CID 50846553

IUPAC4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(OCC2CCCN2C(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H24ClFN2O3/c1-14(2)25-21(27)15-5-8-18(9-6-15)29-13-17-4-3-11-26(17)22(28)16-7-10-20(24)19(23)12-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27)
InChIKeyHCCDTNVBIUGGML-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.30
Rot. Bonds6

About 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide

4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide (PubChem CID 50846553) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
PubChem CID50846553
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(OCC2CCCN2C(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H24ClFN2O3/c1-14(2)25-21(27)15-5-8-18(9-6-15)29-13-17-4-3-11-26(17)22(28)16-7-10-20(24)19(23)12-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27)
InChIKeyHCCDTNVBIUGGML-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide (CID 50846553) is 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(OCC2CCCN2C(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide?
The InChIKey is HCCDTNVBIUGGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14(2)25-21(27)15-5-8-18(9-6-15)29-13-17-4-3-11-26(17)22(28)16-7-10-20(24)19(23)12-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3,(H,25,27).
What are the key properties of 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide?
4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide has a molecular weight of 418.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 50846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).