1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C25H29Cl2N3O3 — CID 66655856

IUPAC1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)cc3)C(C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C25H29Cl2N3O3/c1-17(31)29-11-9-19(10-12-29)24(32)30-14-22(18-3-5-20(26)6-4-18)25(2,15-30)16-33-23-8-7-21(27)13-28-23/h3-8,13,19,22H,9-12,14-16H2,1-2H3
InChIKeyNHHAITUNSAOXKW-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.66
Rot. Bonds5

About 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 66655856) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID66655856
Molecular FormulaC25H29Cl2N3O3
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC Name1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)cc3)C(C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C25H29Cl2N3O3/c1-17(31)29-11-9-19(10-12-29)24(32)30-14-22(18-3-5-20(26)6-4-18)25(2,15-30)16-33-23-8-7-21(27)13-28-23/h3-8,13,19,22H,9-12,14-16H2,1-2H3
InChIKeyNHHAITUNSAOXKW-UHFFFAOYSA-N
XLogP4.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 66655856) is 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)cc3)C(C)(COc3ccc(Cl)cn3)C2)CC1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is NHHAITUNSAOXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c1-17(31)29-11-9-19(10-12-29)24(32)30-14-22(18-3-5-20(26)6-4-18)25(2,15-30)16-33-23-8-7-21(27)13-28-23/h3-8,13,19,22H,9-12,14-16H2,1-2H3.
What are the key properties of 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 490.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66655856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).