N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H28F3N5O3 — CID 168899512

IUPACN-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H28F3N5O3/c1-4-30-20-7-8-34(14-20)21-11-17(10-18(12-21)26(27,28)29)24(35)31-19-6-5-15(2)22(13-19)32-25(36)23-9-16(3)37-33-23/h5-6,9-13,20,30H,4,7-8,14H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyAMXDBACWHXBLGJ-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.00
Rot. Bonds7

About N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 168899512) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID168899512
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H28F3N5O3/c1-4-30-20-7-8-34(14-20)21-11-17(10-18(12-21)26(27,28)29)24(35)31-19-6-5-15(2)22(13-19)32-25(36)23-9-16(3)37-33-23/h5-6,9-13,20,30H,4,7-8,14H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyAMXDBACWHXBLGJ-UHFFFAOYSA-N
XLogP5.00
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 168899512) is N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is CCNC1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is AMXDBACWHXBLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-4-30-20-7-8-34(14-20)21-11-17(10-18(12-21)26(27,28)29)24(35)31-19-6-5-15(2)22(13-19)32-25(36)23-9-16(3)37-33-23/h5-6,9-13,20,30H,4,7-8,14H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[3-(ethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).