[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene

C30H32FN3OS2 — CID 142015543

IUPAC[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene
SMILESO=C(c1csc(-c2ccccn2)c1)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.c1ccsc1
InChIInChI=1S/C26H28FN3OS.C4H4S/c27-23-6-4-20(5-7-23)21-9-12-29(13-10-21)16-19-8-14-30(17-19)26(31)22-15-25(32-18-22)24-3-1-2-11-28-24;1-2-4-5-3-1/h1-7,11,15,18-19,21H,8-10,12-14,16-17H2;1-4H/t19-;/m1./s1
InChIKeyHTEYSENZJOBYCF-FSRHSHDFSA-N
MW533.74 g/mol
LogP7.04
Rot. Bonds5

About [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene (PubChem CID 142015543) has the molecular formula C30H32FN3OS2 and a molecular weight of 533.74 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene.

Molecular Properties

Compound Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene
PubChem CID142015543
Molecular FormulaC30H32FN3OS2
Molecular Weight533.74 g/mol
Exact Mass533.20
IUPAC Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene
SMILESO=C(c1csc(-c2ccccn2)c1)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.c1ccsc1
InChIInChI=1S/C26H28FN3OS.C4H4S/c27-23-6-4-20(5-7-23)21-9-12-29(13-10-21)16-19-8-14-30(17-19)26(31)22-15-25(32-18-22)24-3-1-2-11-28-24;1-2-4-5-3-1/h1-7,11,15,18-19,21H,8-10,12-14,16-17H2;1-4H/t19-;/m1./s1
InChIKeyHTEYSENZJOBYCF-FSRHSHDFSA-N
XLogP7.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015550
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene
CID 142015525
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
CID 142015184
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142014913
(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015250
(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015382
5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142014961
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;prop-2-en-1-ol
CID 142014921
cyclopropane;[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
CID 142015086
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
CID 142014941
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene?
The IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene (CID 142015543) is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene.
What is the SMILES notation for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene?
The canonical SMILES for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene is O=C(c1csc(-c2ccccn2)c1)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.c1ccsc1.
What is the InChIKey of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene?
The InChIKey is HTEYSENZJOBYCF-FSRHSHDFSA-N. The full InChI is InChI=1S/C26H28FN3OS.C4H4S/c27-23-6-4-20(5-7-23)21-9-12-29(13-10-21)16-19-8-14-30(17-19)26(31)22-15-25(32-18-22)24-3-1-2-11-28-24;1-2-4-5-3-1/h1-7,11,15,18-19,21H,8-10,12-14,16-17H2;1-4H/t19-;/m1./s1.
What are the key properties of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene?
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene has a molecular weight of 533.74 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene is sourced from PubChem (CID 142015543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).