N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide

C18H13F8N3O2 — CID 2806233

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide
SMILESCN(C)c1c(F)cc(C(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C18H13F8N3O2/c1-29(2)14-12(19)3-8(4-13(14)20)15(30)28-16(31)27-11-6-9(17(21,22)23)5-10(7-11)18(24,25)26/h3-7H,1-2H3,(H2,27,28,30,31)
InChIKeyLKJCDIWGRLWGRR-UHFFFAOYSA-N
MW455.31 g/mol
LogP5.03
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide (PubChem CID 2806233) has the molecular formula C18H13F8N3O2 and a molecular weight of 455.31 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide
PubChem CID2806233
Molecular FormulaC18H13F8N3O2
Molecular Weight455.31 g/mol
Exact Mass455.09
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide
SMILESCN(C)c1c(F)cc(C(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C18H13F8N3O2/c1-29(2)14-12(19)3-8(4-13(14)20)15(30)28-16(31)27-11-6-9(17(21,22)23)5-10(7-11)18(24,25)26/h3-7H,1-2H3,(H2,27,28,30,31)
InChIKeyLKJCDIWGRLWGRR-UHFFFAOYSA-N
XLogP5.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 2804203
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 4694553
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
N-[3-[[carbamoyl(methyl)amino]carbamoyl]-5-(trifluoromethyl)phenyl]acetamide
CID 75398204
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
CID 122322455
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)phenyl]oxamide
CID 108529062

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide (CID 2806233) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide is CN(C)c1c(F)cc(C(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide?
The InChIKey is LKJCDIWGRLWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F8N3O2/c1-29(2)14-12(19)3-8(4-13(14)20)15(30)28-16(31)27-11-6-9(17(21,22)23)5-10(7-11)18(24,25)26/h3-7H,1-2H3,(H2,27,28,30,31).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide has a molecular weight of 455.31 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide is sourced from PubChem (CID 2806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).