tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid

C20H19F4N3O4 — CID 170161493

IUPACtert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(NC(=O)NC(=O)c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C20H19F4N3O4/c1-19(2,3)27(18(30)31)13-6-4-5-12(10-13)25-17(29)26-16(28)14-8-7-11(9-15(14)21)20(22,23)24/h4-10H,1-3H3,(H,30,31)(H2,25,26,28,29)
InChIKeyYMVRPUONJCGNGA-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid

tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid (PubChem CID 170161493) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid
PubChem CID170161493
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Nametert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(NC(=O)NC(=O)c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C20H19F4N3O4/c1-19(2,3)27(18(30)31)13-6-4-5-12(10-13)25-17(29)26-16(28)14-8-7-11(9-15(14)21)20(22,23)24/h4-10H,1-3H3,(H,30,31)(H2,25,26,28,29)
InChIKeyYMVRPUONJCGNGA-UHFFFAOYSA-N
XLogP5.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[4-fluoro-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamic acid
CID 155299190
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
2,4-difluoro-N-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264564
4-bromo-2-fluoro-N-[(3-iodophenyl)carbamoyl]benzamide
CID 168875364
2-chloro-N-[[3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
CID 162621094
2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
CID 90691439
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
2,6-difluoro-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134122808

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid (CID 170161493) is tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cccc(NC(=O)NC(=O)c2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid?
The InChIKey is YMVRPUONJCGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-19(2,3)27(18(30)31)13-6-4-5-12(10-13)25-17(29)26-16(28)14-8-7-11(9-15(14)21)20(22,23)24/h4-10H,1-3H3,(H,30,31)(H2,25,26,28,29).
What are the key properties of tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid?
tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid has a molecular weight of 441.38 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]carbamoylamino]phenyl]carbamic acid is sourced from PubChem (CID 170161493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).