[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene

C29H32FN3O2S — CID 142015184

IUPAC[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
SMILESCc1nc2cccc(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)c2o1.c1ccsc1
InChIInChI=1S/C25H28FN3O2.C4H4S/c1-17-27-23-4-2-3-22(24(23)31-17)25(30)29-14-9-18(16-29)15-28-12-10-20(11-13-28)19-5-7-21(26)8-6-19;1-2-4-5-3-1/h2-8,18,20H,9-16H2,1H3;1-4H/t18-;/m1./s1
InChIKeyGXURRVCKBOWQML-GMUIIQOCSA-N
MW505.66 g/mol
LogP6.37
Rot. Bonds4

About [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene (PubChem CID 142015184) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene.

Molecular Properties

Compound Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
PubChem CID142015184
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC Name[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
SMILESCc1nc2cccc(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)c2o1.c1ccsc1
InChIInChI=1S/C25H28FN3O2.C4H4S/c1-17-27-23-4-2-3-22(24(23)31-17)25(30)29-14-9-18(16-29)15-28-12-10-20(11-13-28)19-5-7-21(26)8-6-19;1-2-4-5-3-1/h2-8,18,20H,9-16H2,1H3;1-4H/t18-;/m1./s1
InChIKeyGXURRVCKBOWQML-GMUIIQOCSA-N
XLogP6.37
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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]-naphthalen-1-ylmethanone
CID 142014913
(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015382
[(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
3-[7-[(3R)-3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propanamide;thiophene
CID 142015578
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
CID 142014941
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]-(5-pyridin-2-ylthiophen-3-yl)methanone;thiophene
CID 142015543
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
CID 142015036
1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene
CID 142015574

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene?
The IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene (CID 142015184) is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene.
What is the SMILES notation for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene?
The canonical SMILES for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene is Cc1nc2cccc(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)c2o1.c1ccsc1.
What is the InChIKey of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene?
The InChIKey is GXURRVCKBOWQML-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H28FN3O2.C4H4S/c1-17-27-23-4-2-3-22(24(23)31-17)25(30)29-14-9-18(16-29)15-28-12-10-20(11-13-28)19-5-7-21(26)8-6-19;1-2-4-5-3-1/h2-8,18,20H,9-16H2,1H3;1-4H/t18-;/m1./s1.
What are the key properties of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene?
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene has a molecular weight of 505.66 g/mol, XLogP of 6.37, 4 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]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene is sourced from PubChem (CID 142015184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).