1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one

C30H33ClF3N3O4 — CID 129145843

IUPAC1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one
SMILESO=C1CCN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)[C@](O)(c5ccccc5)C(F)(F)F)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C30H33ClF3N3O4/c31-26-18-23(6-7-25(26)27(39)37-17-12-24(38)19-37)35-13-8-20(9-14-35)21-10-15-36(16-11-21)28(40)29(41,30(32,33)34)22-4-2-1-3-5-22/h1-7,18,20-21,41H,8-17,19H2/t29-/m1/s1
InChIKeyRMGKULHIHIMMAJ-GDLZYMKVSA-N
MW592.06 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one

1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one (PubChem CID 129145843) has the molecular formula C30H33ClF3N3O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one
PubChem CID129145843
Molecular FormulaC30H33ClF3N3O4
Molecular Weight592.06 g/mol
Exact Mass591.21
IUPAC Name1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one
SMILESO=C1CCN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)[C@](O)(c5ccccc5)C(F)(F)F)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C30H33ClF3N3O4/c31-26-18-23(6-7-25(26)27(39)37-17-12-24(38)19-37)35-13-8-20(9-14-35)21-10-15-36(16-11-21)28(40)29(41,30(32,33)34)22-4-2-1-3-5-22/h1-7,18,20-21,41H,8-17,19H2/t29-/m1/s1
InChIKeyRMGKULHIHIMMAJ-GDLZYMKVSA-N
XLogP4.66
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one?
The IUPAC name of 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one (CID 129145843) is 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one?
The canonical SMILES for 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one is O=C1CCN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)[C@](O)(c5ccccc5)C(F)(F)F)CC4)CC3)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one?
The InChIKey is RMGKULHIHIMMAJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4/c31-26-18-23(6-7-25(26)27(39)37-17-12-24(38)19-37)35-13-8-20(9-14-35)21-10-15-36(16-11-21)28(40)29(41,30(32,33)34)22-4-2-1-3-5-22/h1-7,18,20-21,41H,8-17,19H2/t29-/m1/s1.
What are the key properties of 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one?
1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one has a molecular weight of 592.06 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one is sourced from PubChem (CID 129145843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).