1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one

C29H29Cl2N3O3 — CID 56592201

IUPAC1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-29(19-37-26-14-11-23(31)16-32-26)18-33(17-25(29)20-5-9-22(30)10-6-20)28(36)21-7-12-24(13-8-21)34-15-3-2-4-27(34)35/h5-14,16,25H,2-4,15,17-19H2,1H3/t25-,29-/m1/s1
InChIKeyHOIMOLDXAZXJMF-VAVYLYDRSA-N
MW538.48 g/mol
LogP6.23
Rot. Bonds6

About 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one

1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one (PubChem CID 56592201) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one
PubChem CID56592201
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC Name1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-29(19-37-26-14-11-23(31)16-32-26)18-33(17-25(29)20-5-9-22(30)10-6-20)28(36)21-7-12-24(13-8-21)34-15-3-2-4-27(34)35/h5-14,16,25H,2-4,15,17-19H2,1H3/t25-,29-/m1/s1
InChIKeyHOIMOLDXAZXJMF-VAVYLYDRSA-N
XLogP6.23
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one (CID 56592201) is 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The InChIKey is HOIMOLDXAZXJMF-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-29(19-37-26-14-11-23(31)16-32-26)18-33(17-25(29)20-5-9-22(30)10-6-20)28(36)21-7-12-24(13-8-21)34-15-3-2-4-27(34)35/h5-14,16,25H,2-4,15,17-19H2,1H3/t25-,29-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one has a molecular weight of 538.48 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]phenyl]piperidin-2-one is sourced from PubChem (CID 56592201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).