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

C25H26F3N5O3 — CID 168899534

IUPAC5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)C4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C25H26F3N5O3/c1-14-4-5-18(12-21(14)31-24(35)22-8-15(2)36-32-22)30-23(34)16-9-17(25(26,27)28)11-20(10-16)29-19-6-7-33(3)13-19/h4-5,8-12,19,29H,6-7,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYWQXZIRTRRGKEN-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.93
Rot. Bonds6

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

5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 168899534) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID168899534
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)C4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C25H26F3N5O3/c1-14-4-5-18(12-21(14)31-24(35)22-8-15(2)36-32-22)30-23(34)16-9-17(25(26,27)28)11-20(10-16)29-19-6-7-33(3)13-19/h4-5,8-12,19,29H,6-7,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYWQXZIRTRRGKEN-UHFFFAOYSA-N
XLogP4.93
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.93
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-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide (CID 168899534) is 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-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-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)C4)cc(C(F)(F)F)c3)ccc2C)no1.
What is the InChIKey of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YWQXZIRTRRGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-14-4-5-18(12-21(14)31-24(35)22-8-15(2)36-32-22)30-23(34)16-9-17(25(26,27)28)11-20(10-16)29-19-6-7-33(3)13-19/h4-5,8-12,19,29H,6-7,13H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-methyl-5-[[3-[(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.93, 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-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).