1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C31H32F2N2O2 — CID 148614278

IUPAC1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](Cc3ccccc3)[C@H](c3ccc(-c4c(F)cccc4F)cc3)C2)CC1
InChIInChI=1S/C31H32F2N2O2/c1-21(36)34-16-14-25(15-17-34)31(37)35-19-26(18-22-6-3-2-4-7-22)27(20-35)23-10-12-24(13-11-23)30-28(32)8-5-9-29(30)33/h2-13,25-27H,14-20H2,1H3/t26-,27+/m1/s1
InChIKeyNEZGUJFZDRMDDN-SXOMAYOGSA-N
MW502.61 g/mol
LogP5.68
Rot. Bonds5

About 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 148614278) has the molecular formula C31H32F2N2O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID148614278
Molecular FormulaC31H32F2N2O2
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](Cc3ccccc3)[C@H](c3ccc(-c4c(F)cccc4F)cc3)C2)CC1
InChIInChI=1S/C31H32F2N2O2/c1-21(36)34-16-14-25(15-17-34)31(37)35-19-26(18-22-6-3-2-4-7-22)27(20-35)23-10-12-24(13-11-23)30-28(32)8-5-9-29(30)33/h2-13,25-27H,14-20H2,1H3/t26-,27+/m1/s1
InChIKeyNEZGUJFZDRMDDN-SXOMAYOGSA-N
XLogP5.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 148614278) is 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@@H](Cc3ccccc3)[C@H](c3ccc(-c4c(F)cccc4F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is NEZGUJFZDRMDDN-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H32F2N2O2/c1-21(36)34-16-14-25(15-17-34)31(37)35-19-26(18-22-6-3-2-4-7-22)27(20-35)23-10-12-24(13-11-23)30-28(32)8-5-9-29(30)33/h2-13,25-27H,14-20H2,1H3/t26-,27+/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 502.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-3-benzyl-4-[4-(2,6-difluorophenyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 148614278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).