3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C17H18F3N3O4 — CID 86994881

IUPAC3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)NCC(O)c1ccco1
InChIInChI=1S/C17H18F3N3O4/c1-10-4-5-11(15(25)22-9-17(18,19)20)7-12(10)23-16(26)21-8-13(24)14-3-2-6-27-14/h2-7,13,24H,8-9H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyVSMWPHWRTQGIKE-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.74
Rot. Bonds6

About 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 86994881) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID86994881
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)NCC(O)c1ccco1
InChIInChI=1S/C17H18F3N3O4/c1-10-4-5-11(15(25)22-9-17(18,19)20)7-12(10)23-16(26)21-8-13(24)14-3-2-6-27-14/h2-7,13,24H,8-9H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyVSMWPHWRTQGIKE-UHFFFAOYSA-N
XLogP2.74
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

1-(2-(Furan-2-yl)-2-hydroxypropyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 71782647
4-[[2-(Furan-2-yl)-2-hydroxyethyl]amino]-3-(trifluoromethyl)benzonitrile
CID 71874969
4-(dimethylamino)-N-[2-(furan-2-yl)-2-hydroxypropyl]benzamide
CID 71782554
1-(2,6-Difluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]urea
CID 49670535
1-(4-fluorophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 49676691
1-(2-Hydroxy-2-(5-methylfuran-2-yl)ethyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49676711
1-(2-Cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl)-3-(2,6-difluorophenyl)urea
CID 71781554
1-(2-Cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 71781559
1-(3-(Furan-2-yl)-3-hydroxypropyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 71787778
1-[4-(Furan-2-yl)-4-hydroxybutan-2-yl]-3-(1-methyl-2,3-dihydroindol-4-yl)urea
CID 75379948
N1-(2-(furan-2-yl)-2-methoxyethyl)-N2-(2-(trifluoromethyl)phenyl)oxalamide
CID 76150010
2-[(S)-1-hydroxy-3-(N-3-fluoro-4-tolylcarbamoylcarbonylamino)propyl]furan
CID 96350297

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 86994881) is 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)NCC(O)c1ccco1.
What is the InChIKey of 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VSMWPHWRTQGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-10-4-5-11(15(25)22-9-17(18,19)20)7-12(10)23-16(26)21-8-13(24)14-3-2-6-27-14/h2-7,13,24H,8-9H2,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 385.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86994881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).