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

C27H33Cl2N3O3 — CID 56592029

IUPAC1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-18(2)25(33)31-12-10-20(11-13-31)26(34)32-15-23(19-4-6-21(28)7-5-19)27(3,16-32)17-35-24-9-8-22(29)14-30-24/h4-9,14,18,20,23H,10-13,15-17H2,1-3H3/t23-,27-/m1/s1
InChIKeyGQNPAPVTPFDKAS-YIXXDRMTSA-N
MW518.49 g/mol
LogP5.29
Rot. Bonds6

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

1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 56592029) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID56592029
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-18(2)25(33)31-12-10-20(11-13-31)26(34)32-15-23(19-4-6-21(28)7-5-19)27(3,16-32)17-35-24-9-8-22(29)14-30-24/h4-9,14,18,20,23H,10-13,15-17H2,1-3H3/t23-,27-/m1/s1
InChIKeyGQNPAPVTPFDKAS-YIXXDRMTSA-N
XLogP5.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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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]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (CID 56592029) is 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is GQNPAPVTPFDKAS-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-18(2)25(33)31-12-10-20(11-13-31)26(34)32-15-23(19-4-6-21(28)7-5-19)27(3,16-32)17-35-24-9-8-22(29)14-30-24/h4-9,14,18,20,23H,10-13,15-17H2,1-3H3/t23-,27-/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]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 518.49 g/mol, XLogP of 5.29, 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]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56592029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).