[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate

C19H25ClF2N2O2 — CID 126641921

IUPAC[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)C[C@H](Cc2ccc(Cl)cc2)N(C2CCNCC2)C1
InChIInChI=1S/C19H25ClF2N2O2/c1-19(26-18(25)17(21)22)11-16(10-13-2-4-14(20)5-3-13)24(12-19)15-6-8-23-9-7-15/h2-5,15-17,23H,6-12H2,1H3/t16-,19?/m0/s1
InChIKeyALCPQWLJFVJAIF-UCFFOFKASA-N
MW386.87 g/mol
LogP3.28
Rot. Bonds5

About [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate

[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate (PubChem CID 126641921) has the molecular formula C19H25ClF2N2O2 and a molecular weight of 386.87 g/mol. Its IUPAC name is [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate
PubChem CID126641921
Molecular FormulaC19H25ClF2N2O2
Molecular Weight386.87 g/mol
Exact Mass386.16
IUPAC Name[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)C[C@H](Cc2ccc(Cl)cc2)N(C2CCNCC2)C1
InChIInChI=1S/C19H25ClF2N2O2/c1-19(26-18(25)17(21)22)11-16(10-13-2-4-14(20)5-3-13)24(12-19)15-6-8-23-9-7-15/h2-5,15-17,23H,6-12H2,1H3/t16-,19?/m0/s1
InChIKeyALCPQWLJFVJAIF-UCFFOFKASA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate?
The IUPAC name of [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate (CID 126641921) is [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate.
What is the SMILES notation for [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate?
The canonical SMILES for [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate is CC1(OC(=O)C(F)F)C[C@H](Cc2ccc(Cl)cc2)N(C2CCNCC2)C1.
What is the InChIKey of [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate?
The InChIKey is ALCPQWLJFVJAIF-UCFFOFKASA-N. The full InChI is InChI=1S/C19H25ClF2N2O2/c1-19(26-18(25)17(21)22)11-16(10-13-2-4-14(20)5-3-13)24(12-19)15-6-8-23-9-7-15/h2-5,15-17,23H,6-12H2,1H3/t16-,19?/m0/s1.
What are the key properties of [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate?
[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate has a molecular weight of 386.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate is sourced from PubChem (CID 126641921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).