2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

C26H21F5N4O3 — CID 118466610

IUPAC2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C26H21F5N4O3/c1-13(2)23(36)33-12-14-9-18(21(22(27)28)32-11-14)24(37)34-17-7-8-20-19(10-17)35-25(38-20)15-3-5-16(6-4-15)26(29,30)31/h3-11,13,22H,12H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyMTBGIHPXPIYFKU-UHFFFAOYSA-N
MW532.47 g/mol
LogP6.37
Rot. Bonds7

About 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 118466610) has the molecular formula C26H21F5N4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
PubChem CID118466610
Molecular FormulaC26H21F5N4O3
Molecular Weight532.47 g/mol
Exact Mass532.15
IUPAC Name2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C26H21F5N4O3/c1-13(2)23(36)33-12-14-9-18(21(22(27)28)32-11-14)24(37)34-17-7-8-20-19(10-17)35-25(38-20)15-3-5-16(6-4-15)26(29,30)31/h3-11,13,22H,12H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyMTBGIHPXPIYFKU-UHFFFAOYSA-N
XLogP6.37
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2s)-2-(Naphthalen-1-Yloxy)-N-[2-(Pyridin-4-Yl)-1,3-Benzoxazol-5-Yl]propanamide
CID 71297189
4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
3-ethoxy-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]benzamide
CID 1414353
N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 750297
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pentanamide
CID 665180
2-(4-Methylphenyl)-1,3-benzoxazol-5-amine
CID 721879
(2R)-2-phenyl-N-[2-(4-pyridyl)-1,3-benzoxazol-5-yl]propanamide
CID 71662589
2-(2-fluorobenzyl)-N-[2-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816611

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (CID 118466610) is 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The InChIKey is MTBGIHPXPIYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O3/c1-13(2)23(36)33-12-14-9-18(21(22(27)28)32-11-14)24(37)34-17-7-8-20-19(10-17)35-25(38-20)15-3-5-16(6-4-15)26(29,30)31/h3-11,13,22H,12H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118466610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).