3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H29F3N4O3 — CID 91114682

IUPAC3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCc1ncc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C28H29F3N4O3/c1-19-32-16-21(17-33-19)25(36)7-4-12-27(13-14-38-18-27)26(37)34-15-20-8-10-22(11-9-20)35-24-6-3-2-5-23(24)28(29,30)31/h2-3,5-6,8-11,16-17,35H,4,7,12-15,18H2,1H3,(H,34,37)
InChIKeyUUMQQGLGSPNCMG-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.62
Rot. Bonds10

About 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91114682) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91114682
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCc1ncc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C28H29F3N4O3/c1-19-32-16-21(17-33-19)25(36)7-4-12-27(13-14-38-18-27)26(37)34-15-20-8-10-22(11-9-20)35-24-6-3-2-5-23(24)28(29,30)31/h2-3,5-6,8-11,16-17,35H,4,7,12-15,18H2,1H3,(H,34,37)
InChIKeyUUMQQGLGSPNCMG-UHFFFAOYSA-N
XLogP5.62
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91114682) is 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is Cc1ncc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1.
What is the InChIKey of 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is UUMQQGLGSPNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-19-32-16-21(17-33-19)25(36)7-4-12-27(13-14-38-18-27)26(37)34-15-20-8-10-22(11-9-20)35-24-6-3-2-5-23(24)28(29,30)31/h2-3,5-6,8-11,16-17,35H,4,7,12-15,18H2,1H3,(H,34,37).
What are the key properties of 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91114682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).