5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

C20H20F6N4O2 — CID 86666472

IUPAC5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(N2CC[C@@H](F)C2)cc1NCC(F)F
InChIInChI=1S/C20H20F6N4O2/c21-11-5-6-30(10-11)17-8-16(28-9-18(22)23)15(27)7-14(17)19(31)29-12-1-3-13(4-2-12)32-20(24,25)26/h1-4,7-8,11,18,28H,5-6,9-10,27H2,(H,29,31)/t11-/m1/s1
InChIKeyMCMYVUSWTAMASG-LLVKDONJSA-N
MW462.39 g/mol
LogP4.64
Rot. Bonds7

About 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 86666472) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID86666472
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESNc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(N2CC[C@@H](F)C2)cc1NCC(F)F
InChIInChI=1S/C20H20F6N4O2/c21-11-5-6-30(10-11)17-8-16(28-9-18(22)23)15(27)7-14(17)19(31)29-12-1-3-13(4-2-12)32-20(24,25)26/h1-4,7-8,11,18,28H,5-6,9-10,27H2,(H,29,31)/t11-/m1/s1
InChIKeyMCMYVUSWTAMASG-LLVKDONJSA-N
XLogP4.64
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666470
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 129370496
2-amino-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118582181
5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258323
2-amino-4-bromo-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 90317223
2-amino-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 90317246
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289008
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 86666472) is 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide is Nc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(N2CC[C@@H](F)C2)cc1NCC(F)F.
What is the InChIKey of 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is MCMYVUSWTAMASG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F6N4O2/c21-11-5-6-30(10-11)17-8-16(28-9-18(22)23)15(27)7-14(17)19(31)29-12-1-3-13(4-2-12)32-20(24,25)26/h1-4,7-8,11,18,28H,5-6,9-10,27H2,(H,29,31)/t11-/m1/s1.
What are the key properties of 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 462.39 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 86666472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).