2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide

C22H13F8N3O2 — CID 121264642

IUPAC2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(NC(=O)c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C22H13F8N3O2/c23-16-7-3-12(22(28,29)30)9-15(16)19(34)33-18-10-14(6-8-17(18)24)32-20(35)31-13-4-1-11(2-5-13)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35)
InChIKeyDYTLMVOKAVVKQK-UHFFFAOYSA-N
MW503.35 g/mol
LogP6.90
Rot. Bonds4

About 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 121264642) has the molecular formula C22H13F8N3O2 and a molecular weight of 503.35 g/mol. Its IUPAC name is 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID121264642
Molecular FormulaC22H13F8N3O2
Molecular Weight503.35 g/mol
Exact Mass503.09
IUPAC Name2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(NC(=O)c2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C22H13F8N3O2/c23-16-7-3-12(22(28,29)30)9-15(16)19(34)33-18-10-14(6-8-17(18)24)32-20(35)31-13-4-1-11(2-5-13)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35)
InChIKeyDYTLMVOKAVVKQK-UHFFFAOYSA-N
XLogP6.90
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
2-fluoro-N-(3-fluoro-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 103874425
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
2-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 63049440
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81234405
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide (CID 121264642) is 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(NC(=O)c2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DYTLMVOKAVVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F8N3O2/c23-16-7-3-12(22(28,29)30)9-15(16)19(34)33-18-10-14(6-8-17(18)24)32-20(35)31-13-4-1-11(2-5-13)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35).
What are the key properties of 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 503.35 g/mol, XLogP of 6.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 121264642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).