[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H26Cl2N2O3 — CID 56591946

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-23(15-30-21-7-6-19(25)12-26-21)14-27(22(28)17-8-10-29-11-9-17)13-20(23)16-2-4-18(24)5-3-16/h2-7,12,17,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1
InChIKeyJOFQHYSJCQHPRH-NFBKMPQASA-N
MW449.38 g/mol
LogP4.83
Rot. Bonds5

About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 56591946) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID56591946
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-23(15-30-21-7-6-19(25)12-26-21)14-27(22(28)17-8-10-29-11-9-17)13-20(23)16-2-4-18(24)5-3-16/h2-7,12,17,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1
InChIKeyJOFQHYSJCQHPRH-NFBKMPQASA-N
XLogP4.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 56591946) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is JOFQHYSJCQHPRH-NFBKMPQASA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-23(15-30-21-7-6-19(25)12-26-21)14-27(22(28)17-8-10-29-11-9-17)13-20(23)16-2-4-18(24)5-3-16/h2-7,12,17,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 449.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56591946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).