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

C28H29Cl3N4O2 — CID 56591856

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N4O2/c1-28(18-37-26-9-7-23(31)15-33-26)17-35(16-24(28)19-2-4-21(29)5-3-19)27(36)20-10-12-34(13-11-20)25-8-6-22(30)14-32-25/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
InChIKeyOTNFBGWJFGXRRO-UFHPHHKVSA-N
MW559.93 g/mol
LogP6.36
Rot. Bonds6

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

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone (PubChem CID 56591856) has the molecular formula C28H29Cl3N4O2 and a molecular weight of 559.93 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
PubChem CID56591856
Molecular FormulaC28H29Cl3N4O2
Molecular Weight559.93 g/mol
Exact Mass558.14
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N4O2/c1-28(18-37-26-9-7-23(31)15-33-26)17-35(16-24(28)19-2-4-21(29)5-3-19)27(36)20-10-12-34(13-11-20)25-8-6-22(30)14-32-25/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
InChIKeyOTNFBGWJFGXRRO-UFHPHHKVSA-N
XLogP6.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.93
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone (CID 56591856) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)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]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone?
The InChIKey is OTNFBGWJFGXRRO-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H29Cl3N4O2/c1-28(18-37-26-9-7-23(31)15-33-26)17-35(16-24(28)19-2-4-21(29)5-3-19)27(36)20-10-12-34(13-11-20)25-8-6-22(30)14-32-25/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 559.93 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 56591856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).