3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole

C28H29FN2O2 — CID 22068200

IUPAC3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
SMILESFc1ccc(CN2CCC(CCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C28H29FN2O2/c29-24-9-6-22(7-10-24)19-31-16-14-21(15-17-31)8-13-27-26-12-11-25(18-28(26)33-30-27)32-20-23-4-2-1-3-5-23/h1-7,9-12,18,21H,8,13-17,19-20H2
InChIKeyRQAAPYMBUFHYDH-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.39
Rot. Bonds8

About 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole

3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole (PubChem CID 22068200) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
PubChem CID22068200
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
SMILESFc1ccc(CN2CCC(CCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C28H29FN2O2/c29-24-9-6-22(7-10-24)19-31-16-14-21(15-17-31)8-13-27-26-12-11-25(18-28(26)33-30-27)32-20-23-4-2-1-3-5-23/h1-7,9-12,18,21H,8,13-17,19-20H2
InChIKeyRQAAPYMBUFHYDH-UHFFFAOYSA-N
XLogP6.39
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
CID 18377514
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride
CID 68922943
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
CID 18377489
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265
2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]-N-(4-fluorophenyl)acetamide;N-methylmethanamine;dihydrochloride
CID 68925769
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole?
The IUPAC name of 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole (CID 22068200) is 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole?
The canonical SMILES for 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole is Fc1ccc(CN2CCC(CCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole?
The InChIKey is RQAAPYMBUFHYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-24-9-6-22(7-10-24)19-31-16-14-21(15-17-31)8-13-27-26-12-11-25(18-28(26)33-30-27)32-20-23-4-2-1-3-5-23/h1-7,9-12,18,21H,8,13-17,19-20H2.
What are the key properties of 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole?
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole has a molecular weight of 444.55 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole is sourced from PubChem (CID 22068200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).