N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

C24H24F6N4O3 — CID 170085736

IUPACN-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(CO[C@@H]1CCN(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C24H24F6N4O3/c25-23(26,27)13-34-6-5-16(8-34)37-9-19(35)32-21-10-22(11-21,12-21)33-20(36)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,16H,5-6,8-13H2,(H,32,35)(H,33,36)/t16-,21?,22?/m1/s1
InChIKeyIFRRTJMPGLVGPL-NYYVNYEXSA-N
MW530.47 g/mol
LogP3.43
Rot. Bonds7

About N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 170085736) has the molecular formula C24H24F6N4O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID170085736
Molecular FormulaC24H24F6N4O3
Molecular Weight530.47 g/mol
Exact Mass530.18
IUPAC NameN-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(CO[C@@H]1CCN(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C24H24F6N4O3/c25-23(26,27)13-34-6-5-16(8-34)37-9-19(35)32-21-10-22(11-21,12-21)33-20(36)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,16H,5-6,8-13H2,(H,32,35)(H,33,36)/t16-,21?,22?/m1/s1
InChIKeyIFRRTJMPGLVGPL-NYYVNYEXSA-N
XLogP3.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide with MolForge

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Related Compounds

N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 139517598
N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 139517594
N-carbamoyl-6-(trifluoromethyl)quinoline-2-carboxamide
CID 58792246
2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetic acid
CID 139512458
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
N-[(3R,6S)-6-[[1-(trifluoromethoxymethyl)cyclobutyl]carbamoyl]oxan-3-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 175747883
6-chloro-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]quinoline-2-carboxamide
CID 139517687
N-[6-(5-propoxy-1,3,4-oxadiazol-2-yl)spiro[3.3]heptan-2-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 165008435
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]piperidine-1-carboxamide
CID 167345602
[4-[(6-chloroquinoline-2-carbonyl)amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 146506270
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 170085736) is N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is O=C(CO[C@@H]1CCN(CC(F)(F)F)C1)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2.
What is the InChIKey of N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is IFRRTJMPGLVGPL-NYYVNYEXSA-N. The full InChI is InChI=1S/C24H24F6N4O3/c25-23(26,27)13-34-6-5-16(8-34)37-9-19(35)32-21-10-22(11-21,12-21)33-20(36)18-3-1-14-7-15(24(28,29)30)2-4-17(14)31-18/h1-4,7,16H,5-6,8-13H2,(H,32,35)(H,33,36)/t16-,21?,22?/m1/s1.
What are the key properties of N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 530.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 170085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).