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

C27H35Cl2N3O2 — CID 56592030

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone
SMILESCC(C)CN1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-19(2)15-31-12-10-21(11-13-31)26(33)32-16-24(20-4-6-22(28)7-5-20)27(3,17-32)18-34-25-9-8-23(29)14-30-25/h4-9,14,19,21,24H,10-13,15-18H2,1-3H3/t24-,27-/m1/s1
InChIKeyQWZHYWFCPXZCPR-SHQCIBLASA-N
MW504.50 g/mol
LogP5.77
Rot. Bonds7

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

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone (PubChem CID 56592030) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone
PubChem CID56592030
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone
SMILESCC(C)CN1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-19(2)15-31-12-10-21(11-13-31)26(33)32-16-24(20-4-6-22(28)7-5-20)27(3,17-32)18-34-25-9-8-23(29)14-30-25/h4-9,14,19,21,24H,10-13,15-18H2,1-3H3/t24-,27-/m1/s1
InChIKeyQWZHYWFCPXZCPR-SHQCIBLASA-N
XLogP5.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(2-methylpropyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone (CID 56592030) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)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-(2-methylpropyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone is CC(C)CN1CCC(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)CC1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone?
The InChIKey is QWZHYWFCPXZCPR-SHQCIBLASA-N. The full InChI is InChI=1S/C27H35Cl2N3O2/c1-19(2)15-31-12-10-21(11-13-31)26(33)32-16-24(20-4-6-22(28)7-5-20)27(3,17-32)18-34-25-9-8-23(29)14-30-25/h4-9,14,19,21,24H,10-13,15-18H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone has a molecular weight of 504.50 g/mol, XLogP of 5.77, 7 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]-[1-(2-methylpropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 56592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).