N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

C22H20F5N3O3 — CID 139517598

IUPACN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COCC1CC1(F)F)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C22H20F5N3O3/c23-21(24)6-14(21)7-33-8-17(31)29-19-9-20(10-19,11-19)30-18(32)16-3-1-12-5-13(22(25,26)27)2-4-15(12)28-16/h1-5,14H,6-11H2,(H,29,31)(H,30,32)
InChIKeyOPSUGMHWIVTEGM-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.45
Rot. Bonds7

About N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 139517598) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID139517598
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC NameN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COCC1CC1(F)F)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2
InChIInChI=1S/C22H20F5N3O3/c23-21(24)6-14(21)7-33-8-17(31)29-19-9-20(10-19,11-19)30-18(32)16-3-1-12-5-13(22(25,26)27)2-4-15(12)28-16/h1-5,14H,6-11H2,(H,29,31)(H,30,32)
InChIKeyOPSUGMHWIVTEGM-UHFFFAOYSA-N
XLogP3.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 139517594
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
N-carbamoyl-6-(trifluoromethyl)quinoline-2-carboxamide
CID 58792246
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
N-[6-(5-propoxy-1,3,4-oxadiazol-2-yl)spiro[3.3]heptan-2-yl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 165008435
methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
CID 82249527
2-[6-(trifluoromethyl)quinolin-2-yl]acetamide
CID 110490458
N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2944571
N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide
CID 25010239
2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate
CID 67323386
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-cyclopropylethoxy)acetamide
CID 106199882

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 139517598) is N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is O=C(COCC1CC1(F)F)NC12CC(NC(=O)c3ccc4cc(C(F)(F)F)ccc4n3)(C1)C2.
What is the InChIKey of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is OPSUGMHWIVTEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c23-21(24)6-14(21)7-33-8-17(31)29-19-9-20(10-19,11-19)30-18(32)16-3-1-12-5-13(22(25,26)27)2-4-15(12)28-16/h1-5,14H,6-11H2,(H,29,31)(H,30,32).
What are the key properties of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 139517598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).