ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate

C27H35F2NO3 — CID 10600010

IUPACethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccc(F)cc2)c2ccccc2F)C[C@H]1C
InChIInChI=1S/C27H35F2NO3/c1-3-32-26(31)18-22-14-16-30(19-20(22)2)15-6-7-17-33-27(21-10-12-23(28)13-11-21)24-8-4-5-9-25(24)29/h4-5,8-13,20,22,27H,3,6-7,14-19H2,1-2H3/t20-,22+,27?/m1/s1
InChIKeyRLSZMICRGQOJAO-LCLQCJHTSA-N
MW459.58 g/mol
LogP5.76
Rot. Bonds11

About ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate

ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate (PubChem CID 10600010) has the molecular formula C27H35F2NO3 and a molecular weight of 459.58 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate
PubChem CID10600010
Molecular FormulaC27H35F2NO3
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Nameethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccc(F)cc2)c2ccccc2F)C[C@H]1C
InChIInChI=1S/C27H35F2NO3/c1-3-32-26(31)18-22-14-16-30(19-20(22)2)15-6-7-17-33-27(21-10-12-23(28)13-11-21)24-8-4-5-9-25(24)29/h4-5,8-13,20,22,27H,3,6-7,14-19H2,1-2H3/t20-,22+,27?/m1/s1
InChIKeyRLSZMICRGQOJAO-LCLQCJHTSA-N
XLogP5.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.76
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

ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
CID 10812222
ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
CID 155906430
ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 70625738
4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 143838819
ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
CID 67750275
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
CID 69236553
1-[4-[bis(4-fluorophenyl)methoxy]butyl]piperazine
CID 11222141
2-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]-N,N-dimethylethanamine
CID 91824497
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
CID 54402672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate (CID 10600010) is ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(CCCCOC(c2ccc(F)cc2)c2ccccc2F)C[C@H]1C.
What is the InChIKey of ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate?
The InChIKey is RLSZMICRGQOJAO-LCLQCJHTSA-N. The full InChI is InChI=1S/C27H35F2NO3/c1-3-32-26(31)18-22-14-16-30(19-20(22)2)15-6-7-17-33-27(21-10-12-23(28)13-11-21)24-8-4-5-9-25(24)29/h4-5,8-13,20,22,27H,3,6-7,14-19H2,1-2H3/t20-,22+,27?/m1/s1.
What are the key properties of ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate?
ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate has a molecular weight of 459.58 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 10600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).