(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide

C28H36F2N4O2 — CID 118126003

IUPAC(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCN(c1ccc(-c2cccc(F)c2C(=O)N2CCC[C@H]2C(N)=O)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C28H36F2N4O2/c1-28(2,30)18-33-16-13-21(14-17-33)32(3)20-11-9-19(10-12-20)22-6-4-7-23(29)25(22)27(36)34-15-5-8-24(34)26(31)35/h4,6-7,9-12,21,24H,5,8,13-18H2,1-3H3,(H2,31,35)/t24-/m0/s1
InChIKeyNPHAUEDQHYGPNT-DEOSSOPVSA-N
MW498.62 g/mol
LogP4.23
Rot. Bonds7

About (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118126003) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID118126003
Molecular FormulaC28H36F2N4O2
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCN(c1ccc(-c2cccc(F)c2C(=O)N2CCC[C@H]2C(N)=O)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C28H36F2N4O2/c1-28(2,30)18-33-16-13-21(14-17-33)32(3)20-11-9-19(10-12-20)22-6-4-7-23(29)25(22)27(36)34-15-5-8-24(34)26(31)35/h4,6-7,9-12,21,24H,5,8,13-18H2,1-3H3,(H2,31,35)/t24-/m0/s1
InChIKeyNPHAUEDQHYGPNT-DEOSSOPVSA-N
XLogP4.23
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(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-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
CID 90017494
(2R)-N-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]piperidine-2-carboxamide
CID 90018086
(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118125915
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
CID 140861286

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 118126003) is (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide is CN(c1ccc(-c2cccc(F)c2C(=O)N2CCC[C@H]2C(N)=O)cc1)C1CCN(CC(C)(C)F)CC1.
What is the InChIKey of (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is NPHAUEDQHYGPNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c1-28(2,30)18-33-16-13-21(14-17-33)32(3)20-11-9-19(10-12-20)22-6-4-7-23(29)25(22)27(36)34-15-5-8-24(34)26(31)35/h4,6-7,9-12,21,24H,5,8,13-18H2,1-3H3,(H2,31,35)/t24-/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).