[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C30H40F2N2O3 — CID 90017434

IUPAC[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3F)cc2)CC1
InChIInChI=1S/C30H40F2N2O3/c1-3-30(32,4-2)21-33-16-13-22(14-17-33)20-37-26-10-7-23(8-11-26)27-12-9-24(18-28(27)31)29(36)34-15-5-6-25(34)19-35/h7-12,18,22,25,35H,3-6,13-17,19-21H2,1-2H3
InChIKeyZVYDMFAJAFRPLF-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.71
Rot. Bonds10

About [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90017434) has the molecular formula C30H40F2N2O3 and a molecular weight of 514.66 g/mol. Its IUPAC name is [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90017434
Molecular FormulaC30H40F2N2O3
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3F)cc2)CC1
InChIInChI=1S/C30H40F2N2O3/c1-3-30(32,4-2)21-33-16-13-22(14-17-33)20-37-26-10-7-23(8-11-26)27-12-9-24(18-28(27)31)29(36)34-15-5-6-25(34)19-35/h7-12,18,22,25,35H,3-6,13-17,19-21H2,1-2H3
InChIKeyZVYDMFAJAFRPLF-UHFFFAOYSA-N
XLogP5.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017676
[3-fluoro-4-[3-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147931
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 123904956
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
CID 144852221
[2-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147806
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90019084
[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017334
[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017586

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90017434) is [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3F)cc2)CC1.
What is the InChIKey of [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZVYDMFAJAFRPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O3/c1-3-30(32,4-2)21-33-16-13-22(14-17-33)20-37-26-10-7-23(8-11-26)27-12-9-24(18-28(27)31)29(36)34-15-5-6-25(34)19-35/h7-12,18,22,25,35H,3-6,13-17,19-21H2,1-2H3.
What are the key properties of [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 514.66 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90017434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).