3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C27H27F3N4O4 — CID 91428577

IUPAC3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnc(=O)[nH]c1
InChIInChI=1S/C27H27F3N4O4/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-18(8-10-20)14-31-24(36)26(12-13-38-17-26)11-3-6-23(35)19-15-32-25(37)33-16-19/h1-2,4-5,7-10,15-16,34H,3,6,11-14,17H2,(H,31,36)(H,32,33,37)
InChIKeyYRPSTPCGEGUEEF-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.61
Rot. Bonds10

About 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91428577) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91428577
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnc(=O)[nH]c1
InChIInChI=1S/C27H27F3N4O4/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-18(8-10-20)14-31-24(36)26(12-13-38-17-26)11-3-6-23(35)19-15-32-25(37)33-16-19/h1-2,4-5,7-10,15-16,34H,3,6,11-14,17H2,(H,31,36)(H,32,33,37)
InChIKeyYRPSTPCGEGUEEF-UHFFFAOYSA-N
XLogP4.61
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91428577) is 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnc(=O)[nH]c1.
What is the InChIKey of 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is YRPSTPCGEGUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-18(8-10-20)14-31-24(36)26(12-13-38-17-26)11-3-6-23(35)19-15-32-25(37)33-16-19/h1-2,4-5,7-10,15-16,34H,3,6,11-14,17H2,(H,31,36)(H,32,33,37).
What are the key properties of 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 528.53 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91428577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).