[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

C31H30F2N2OS — CID 142015424

IUPAC[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)c(F)c3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C31H30F2N2OS/c32-29-9-8-23(16-30(29)33)21-10-13-34(14-11-21)17-25-18-35(19-28(25)24-12-15-37-20-24)31(36)27-7-3-5-22-4-1-2-6-26(22)27/h1-9,12,15-16,20-21,25,28H,10-11,13-14,17-19H2/t25-,28+/m1/s1
InChIKeyQRSKROFWFBZXMM-NAKRPHOHSA-N
MW516.66 g/mol
LogP6.91
Rot. Bonds5

About [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 142015424) has the molecular formula C31H30F2N2OS and a molecular weight of 516.66 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID142015424
Molecular FormulaC31H30F2N2OS
Molecular Weight516.66 g/mol
Exact Mass516.20
IUPAC Name[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)c(F)c3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C31H30F2N2OS/c32-29-9-8-23(16-30(29)33)21-10-13-34(14-11-21)17-25-18-35(19-28(25)24-12-15-37-20-24)31(36)27-7-3-5-22-4-1-2-6-26(22)27/h1-9,12,15-16,20-21,25,28H,10-11,13-14,17-19H2/t25-,28+/m1/s1
InChIKeyQRSKROFWFBZXMM-NAKRPHOHSA-N
XLogP6.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847
(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 18364882
3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
CID 20694462
(4-fluoronaphthalen-1-yl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70203335
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
CID 18364757
[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59885004
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59923154

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 142015424) is [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccc(F)c(F)c3)CC2)[C@H](c2ccsc2)C1.
What is the InChIKey of [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is QRSKROFWFBZXMM-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H30F2N2OS/c32-29-9-8-23(16-30(29)33)21-10-13-34(14-11-21)17-25-18-35(19-28(25)24-12-15-37-20-24)31(36)27-7-3-5-22-4-1-2-6-26(22)27/h1-9,12,15-16,20-21,25,28H,10-11,13-14,17-19H2/t25-,28+/m1/s1.
What are the key properties of [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 516.66 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 142015424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).