2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide

C31H42F3N5O5 — CID 134583284

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1OCc1ncc(C(C)(C)C)o1)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H42F3N5O5/c1-6-8-22(28(41)39-12-7-9-23(39)29(42)38-15-13-37(5)14-16-38)36-27(40)21-17-20(31(32,33)34)10-11-24(21)43-19-26-35-18-25(44-26)30(2,3)4/h10-11,17-18,22-23H,6-9,12-16,19H2,1-5H3,(H,36,40)/t22-,23-/m1/s1
InChIKeySJSXPDHZFOJGQV-DHIUTWEWSA-N
MW621.70 g/mol
LogP4.23
Rot. Bonds9

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 134583284) has the molecular formula C31H42F3N5O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID134583284
Molecular FormulaC31H42F3N5O5
Molecular Weight621.70 g/mol
Exact Mass621.31
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1OCc1ncc(C(C)(C)C)o1)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H42F3N5O5/c1-6-8-22(28(41)39-12-7-9-23(39)29(42)38-15-13-37(5)14-16-38)36-27(40)21-17-20(31(32,33)34)10-11-24(21)43-19-26-35-18-25(44-26)30(2,3)4/h10-11,17-18,22-23H,6-9,12-16,19H2,1-5H3,(H,36,40)/t22-,23-/m1/s1
InChIKeySJSXPDHZFOJGQV-DHIUTWEWSA-N
XLogP4.23
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide (CID 134583284) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide is CCC[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1OCc1ncc(C(C)(C)C)o1)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is SJSXPDHZFOJGQV-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H42F3N5O5/c1-6-8-22(28(41)39-12-7-9-23(39)29(42)38-15-13-37(5)14-16-38)36-27(40)21-17-20(31(32,33)34)10-11-24(21)43-19-26-35-18-25(44-26)30(2,3)4/h10-11,17-18,22-23H,6-9,12-16,19H2,1-5H3,(H,36,40)/t22-,23-/m1/s1.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 621.70 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[(2R)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).