3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

C21H15F2N5O3 — CID 25176101

IUPAC3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c12
InChIInChI=1S/C21H15F2N5O3/c22-11-4-9-16(15(23)10-11)27-21(30)26-13-7-5-12(6-8-13)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyVFUQIIGEWSABAZ-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.58
Rot. Bonds4

About 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 25176101) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID25176101
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c12
InChIInChI=1S/C21H15F2N5O3/c22-11-4-9-16(15(23)10-11)27-21(30)26-13-7-5-12(6-8-13)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyVFUQIIGEWSABAZ-UHFFFAOYSA-N
XLogP4.58
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174179
3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 66721624
3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 70696941
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
[4-[(2,4-difluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70694601
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-(3-amino-5-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 107334345
3-amino-N-(2,4-difluorophenyl)-2-methylbenzamide
CID 16791308

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (CID 25176101) is 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c12.
What is the InChIKey of 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is VFUQIIGEWSABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c22-11-4-9-16(15(23)10-11)27-21(30)26-13-7-5-12(6-8-13)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30).
What are the key properties of 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 423.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 25176101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).