3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide

C21H13F7N4O2 — CID 121264530

IUPAC3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2ccncc2F)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F7N4O2/c22-16-10-29-7-6-14(16)18(33)32-17-5-4-13(9-15(17)21(26,27)28)31-19(34)30-12-3-1-2-11(8-12)20(23,24)25/h1-10H,(H,32,33)(H2,30,31,34)
InChIKeyXVKWUOFGWGMZOS-UHFFFAOYSA-N
MW486.35 g/mol
LogP6.15
Rot. Bonds4

About 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide

3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide (PubChem CID 121264530) has the molecular formula C21H13F7N4O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
PubChem CID121264530
Molecular FormulaC21H13F7N4O2
Molecular Weight486.35 g/mol
Exact Mass486.09
IUPAC Name3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2ccncc2F)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F7N4O2/c22-16-10-29-7-6-14(16)18(33)32-17-5-4-13(9-15(17)21(26,27)28)31-19(34)30-12-3-1-2-11(8-12)20(23,24)25/h1-10H,(H,32,33)(H2,30,31,34)
InChIKeyXVKWUOFGWGMZOS-UHFFFAOYSA-N
XLogP6.15
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509
2,6-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264507
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264584
N-[4-amino-2-(trifluoromethyl)phenyl]-3-fluoropyridine-4-carboxamide
CID 64949859
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
2,4-difluoro-N-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264564
3-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 105071549
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81240010
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-fluoro-N-(3-fluoro-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 103874425
2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 121264506

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide (CID 121264530) is 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2ccncc2F)c(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide?
The InChIKey is XVKWUOFGWGMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N4O2/c22-16-10-29-7-6-14(16)18(33)32-17-5-4-13(9-15(17)21(26,27)28)31-19(34)30-12-3-1-2-11(8-12)20(23,24)25/h1-10H,(H,32,33)(H2,30,31,34).
What are the key properties of 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide?
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide has a molecular weight of 486.35 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 121264530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).