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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Related Compounds

3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 90880083
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91538661
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829
(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 66617123
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 158445349
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
(3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide
CID 147539459

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).