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

C29H36F3N3O3 — CID 118147903

IUPAC1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H36F3N3O3/c1-29(2,32)18-34-11-7-19(8-12-34)17-38-22-4-6-23(26(31)16-22)21-3-5-24(25(30)15-21)28(37)35-13-9-20(10-14-35)27(33)36/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,33,36)
InChIKeyOBCNODOABWEHSK-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.81
Rot. Bonds8

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

1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (PubChem CID 118147903) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
PubChem CID118147903
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H36F3N3O3/c1-29(2,32)18-34-11-7-19(8-12-34)17-38-22-4-6-23(26(31)16-22)21-3-5-24(25(30)15-21)28(37)35-13-9-20(10-14-35)27(33)36/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,33,36)
InChIKeyOBCNODOABWEHSK-UHFFFAOYSA-N
XLogP4.81
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90016973
(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-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
1-[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017366
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
CID 129119656
1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017025
1-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017941
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide
CID 90018441
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420693
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (CID 118147903) is 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is OBCNODOABWEHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-29(2,32)18-34-11-7-19(8-12-34)17-38-22-4-6-23(26(31)16-22)21-3-5-24(25(30)15-21)28(37)35-13-9-20(10-14-35)27(33)36/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,33,36).
What are the key properties of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 118147903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).