N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

C20H13ClF3N5O2 — CID 25068621

IUPACN-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESNc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C20H13ClF3N5O2/c21-14-6-5-13-17(16(14)19(30)28-12-4-7-15(25)26-9-12)31-29-18(13)27-11-3-1-2-10(8-11)20(22,23)24/h1-9H,(H2,25,26)(H,27,29)(H,28,30)
InChIKeyWVYGRJBDUQOBBG-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.47
Rot. Bonds4

About N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068621) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068621
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC NameN-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESNc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C20H13ClF3N5O2/c21-14-6-5-13-17(16(14)19(30)28-12-4-7-15(25)26-9-12)31-29-18(13)27-11-3-1-2-10(8-11)20(22,23)24/h1-9H,(H2,25,26)(H,27,29)(H,28,30)
InChIKeyWVYGRJBDUQOBBG-UHFFFAOYSA-N
XLogP5.47
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068621) is N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1.
What is the InChIKey of N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is WVYGRJBDUQOBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c21-14-6-5-13-17(16(14)19(30)28-12-4-7-15(25)26-9-12)31-29-18(13)27-11-3-1-2-10(8-11)20(22,23)24/h1-9H,(H2,25,26)(H,27,29)(H,28,30).
What are the key properties of N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 447.80 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-3-pyridinyl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).