N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide

C17H22ClFN2O — CID 56743208

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN2O/c18-15-7-13(3-4-16(15)19)10-21-6-5-14(11-21)9-20-17(22)8-12-1-2-12/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,22)
InChIKeyXHESXCVRVCBLPX-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.22
Rot. Bonds6

About N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide

N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide (PubChem CID 56743208) has the molecular formula C17H22ClFN2O and a molecular weight of 324.83 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide
PubChem CID56743208
Molecular FormulaC17H22ClFN2O
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN2O/c18-15-7-13(3-4-16(15)19)10-21-6-5-14(11-21)9-20-17(22)8-12-1-2-12/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,22)
InChIKeyXHESXCVRVCBLPX-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide (CID 56743208) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide is O=C(CC1CC1)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide?
The InChIKey is XHESXCVRVCBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O/c18-15-7-13(3-4-16(15)19)10-21-6-5-14(11-21)9-20-17(22)8-12-1-2-12/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,22).
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide has a molecular weight of 324.83 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-cyclopropylacetamide is sourced from PubChem (CID 56743208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).