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

C29H38FN3O3 — CID 118147872

IUPAC(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C29H38FN3O3/c1-29(2,30)20-32-17-14-21(15-18-32)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)28(35)33-16-4-5-26(33)27(34)31-3/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyKHWGNXSGANAAPU-AREMUKBSSA-N
MW495.64 g/mol
LogP4.54
Rot. Bonds8

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

(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 118147872) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID118147872
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C29H38FN3O3/c1-29(2,30)20-32-17-14-21(15-18-32)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)28(35)33-16-4-5-26(33)27(34)31-3/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyKHWGNXSGANAAPU-AREMUKBSSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone
CID 123235337
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
CID 118147891
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
CID 72700353
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide (CID 118147872) is (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KHWGNXSGANAAPU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-29(2,30)20-32-17-14-21(15-18-32)19-36-25-12-10-23(11-13-25)22-6-8-24(9-7-22)28(35)33-16-4-5-26(33)27(34)31-3/h6-13,21,26H,4-5,14-20H2,1-3H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 495.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).