4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide

C21H19F5N4O2 — CID 169212098

IUPAC4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCN(CC(=O)Nc1ncc(C(F)(F)F)cn1)C(=O)c1ccc(C2(F)CC2)cc1C1CC1F
InChIInChI=1S/C21H19F5N4O2/c1-30(10-17(31)29-19-27-8-12(9-28-19)21(24,25)26)18(32)13-3-2-11(20(23)4-5-20)6-14(13)15-7-16(15)22/h2-3,6,8-9,15-16H,4-5,7,10H2,1H3,(H,27,28,29,31)
InChIKeyQVDZBJKSUPACTB-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.99
Rot. Bonds6

About 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide

4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 169212098) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID169212098
Molecular FormulaC21H19F5N4O2
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCN(CC(=O)Nc1ncc(C(F)(F)F)cn1)C(=O)c1ccc(C2(F)CC2)cc1C1CC1F
InChIInChI=1S/C21H19F5N4O2/c1-30(10-17(31)29-19-27-8-12(9-28-19)21(24,25)26)18(32)13-3-2-11(20(23)4-5-20)6-14(13)15-7-16(15)22/h2-3,6,8-9,15-16H,4-5,7,10H2,1H3,(H,27,28,29,31)
InChIKeyQVDZBJKSUPACTB-UHFFFAOYSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 166106292
2-[(1S,2R)-2-fluorocyclopropyl]-4-(1-fluoroethenyl)-N-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-N-methylbenzamide;molecular hydrogen
CID 163371695
2-[[2-cyclopropyl-4-(1-fluorocyclopropyl)benzoyl]-methylamino]acetic acid
CID 169212317
methyl 2-[[2-cyclopropyl-4-(1-fluorocyclopropyl)benzoyl]-methylamino]acetate
CID 170277914
methyl 2-[[2-cyclopropyl-4-(trifluoromethyl)benzoyl]-methylamino]acetate
CID 169212318
2-[4-(1-fluorocyclopropyl)-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl]-N-(5-fluoropyrimidin-2-yl)acetamide;molecular hydrogen
CID 172622850
N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
CID 169212138
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40604160
ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134
4-chloro-N,6-dimethyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxamide
CID 81228294

Frequently Asked Questions

What is the IUPAC name of 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide (CID 169212098) is 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide is CN(CC(=O)Nc1ncc(C(F)(F)F)cn1)C(=O)c1ccc(C2(F)CC2)cc1C1CC1F.
What is the InChIKey of 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is QVDZBJKSUPACTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c1-30(10-17(31)29-19-27-8-12(9-28-19)21(24,25)26)18(32)13-3-2-11(20(23)4-5-20)6-14(13)15-7-16(15)22/h2-3,6,8-9,15-16H,4-5,7,10H2,1H3,(H,27,28,29,31).
What are the key properties of 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide?
4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 454.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluorocyclopropyl)-2-(2-fluorocyclopropyl)-N-methyl-N-[2-oxo-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 169212098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).