1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

C28H35F2N3O3 — CID 90018355

IUPAC1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCCC3C(N)=O)c(F)c2)CC1
InChIInChI=1S/C28H35F2N3O3/c1-28(2,30)18-32-14-11-19(12-15-32)17-36-20-9-10-22(24(29)16-20)21-6-3-4-7-23(21)27(35)33-13-5-8-25(33)26(31)34/h3-4,6-7,9-10,16,19,25H,5,8,11-15,17-18H2,1-2H3,(H2,31,34)
InChIKeyOCZIVJHWGCYNGW-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.42
Rot. Bonds8

About 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018355) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID90018355
Molecular FormulaC28H35F2N3O3
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCCC3C(N)=O)c(F)c2)CC1
InChIInChI=1S/C28H35F2N3O3/c1-28(2,30)18-32-14-11-19(12-15-32)17-36-20-9-10-22(24(29)16-20)21-6-3-4-7-23(21)27(35)33-13-5-8-25(33)26(31)34/h3-4,6-7,9-10,16,19,25H,5,8,11-15,17-18H2,1-2H3,(H2,31,34)
InChIKeyOCZIVJHWGCYNGW-UHFFFAOYSA-N
XLogP4.42
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide
CID 90018441
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494
(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118125915
(2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147968
(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 129119681
(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 134420619
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
[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
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 90018355) is 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCCC3C(N)=O)c(F)c2)CC1.
What is the InChIKey of 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is OCZIVJHWGCYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-28(2,30)18-32-14-11-19(12-15-32)17-36-20-9-10-22(24(29)16-20)21-6-3-4-7-23(21)27(35)33-13-5-8-25(33)26(31)34/h3-4,6-7,9-10,16,19,25H,5,8,11-15,17-18H2,1-2H3,(H2,31,34).
What are the key properties of 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).