4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate

C29H32FNO3 — CID 10161755

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C29H32FNO3/c30-26-15-9-14-25(22-26)29(32)33-21-8-7-18-31-19-16-27(17-20-31)34-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,9-15,22,27-28H,7-8,16-21H2
InChIKeyDYTKBQNLTOIBHE-UHFFFAOYSA-N
MW461.58 g/mol
LogP6.03
Rot. Bonds10

About 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate (PubChem CID 10161755) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate
PubChem CID10161755
Molecular FormulaC29H32FNO3
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C29H32FNO3/c30-26-15-9-14-25(22-26)29(32)33-21-8-7-18-31-19-16-27(17-20-31)34-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,9-15,22,27-28H,7-8,16-21H2
InChIKeyDYTKBQNLTOIBHE-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ebastine
CID 3191
Carebastine
CID 65820
Piperocaine
CID 10782
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
3-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylpropan-1-one
CID 10693838
3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337
2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one
CID 20443040
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
3-Fluoro-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2912528
Elucaine
CID 32331
4-Piperidinol, 1-methyl-, benzoate, hydrochloride
CID 218206
2-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylethan-1-one
CID 24825334

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate (CID 10161755) is 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate is O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate?
The InChIKey is DYTKBQNLTOIBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO3/c30-26-15-9-14-25(22-26)29(32)33-21-8-7-18-31-19-16-27(17-20-31)34-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,9-15,22,27-28H,7-8,16-21H2.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate has a molecular weight of 461.58 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)butyl 3-fluorobenzoate is sourced from PubChem (CID 10161755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).