5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide

C26H28F3N5O3 — CID 168899549

IUPAC5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C26H28F3N5O3/c1-15-4-5-20(14-22(15)32-25(36)23-10-16(2)37-33-23)31-24(35)17-11-18(26(27,28)29)13-21(12-17)30-19-6-8-34(3)9-7-19/h4-5,10-14,19,30H,6-9H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyJPEPOUPGULEOHL-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.32
Rot. Bonds6

About 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 168899549) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID168899549
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C26H28F3N5O3/c1-15-4-5-20(14-22(15)32-25(36)23-10-16(2)37-33-23)31-24(35)17-11-18(26(27,28)29)13-21(12-17)30-19-6-8-34(3)9-7-19/h4-5,10-14,19,30H,6-9H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyJPEPOUPGULEOHL-UHFFFAOYSA-N
XLogP5.32
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (CID 168899549) is 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1.
What is the InChIKey of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is JPEPOUPGULEOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15-4-5-20(14-22(15)32-25(36)23-10-16(2)37-33-23)31-24(35)17-11-18(26(27,28)29)13-21(12-17)30-19-6-8-34(3)9-7-19/h4-5,10-14,19,30H,6-9H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-methyl-5-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).