[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C24H29ClFN3O2 — CID 134807826

IUPAC[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CCN(CCO)CC1
InChIInChI=1S/C24H29ClFN3O2/c25-22-4-2-1-3-19(22)16-29-17-20(15-23(29)18-5-7-21(26)8-6-18)24(31)28-11-9-27(10-12-28)13-14-30/h1-8,20,23,30H,9-17H2/t20-,23-/m1/s1
InChIKeyZKUXSHCSGJGSNN-NFBKMPQASA-N
MW445.97 g/mol
LogP3.18
Rot. Bonds6

About [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 134807826) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID134807826
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CCN(CCO)CC1
InChIInChI=1S/C24H29ClFN3O2/c25-22-4-2-1-3-19(22)16-29-17-20(15-23(29)18-5-7-21(26)8-6-18)24(31)28-11-9-27(10-12-28)13-14-30/h1-8,20,23,30H,9-17H2/t20-,23-/m1/s1
InChIKeyZKUXSHCSGJGSNN-NFBKMPQASA-N
XLogP3.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 134807826) is [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CCN(CCO)CC1.
What is the InChIKey of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is ZKUXSHCSGJGSNN-NFBKMPQASA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c25-22-4-2-1-3-19(22)16-29-17-20(15-23(29)18-5-7-21(26)8-6-18)24(31)28-11-9-27(10-12-28)13-14-30/h1-8,20,23,30H,9-17H2/t20-,23-/m1/s1.
What are the key properties of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 445.97 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).