N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane

C26H28F2N4O4 — CID 160911892

IUPACN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
SMILESC.CC(F)(F)c1ccccc1Nc1ccc(CNC(=O)C2(CC(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1
InChIInChI=1S/C25H24F2N4O4.CH4/c1-24(26,27)18-4-2-3-5-19(18)30-16-8-6-15(7-9-16)13-28-22(34)25(10-11-25)12-20(32)17-14-29-23(35)31-21(17)33;/h2-9,14,30H,10-13H2,1H3,(H,28,34)(H2,29,31,33,35);1H4
InChIKeySQWYTUMFKUSOPF-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.22
Rot. Bonds9

About N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane

N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane (PubChem CID 160911892) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane.

Molecular Properties

Compound NameN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
PubChem CID160911892
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC NameN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
SMILESC.CC(F)(F)c1ccccc1Nc1ccc(CNC(=O)C2(CC(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1
InChIInChI=1S/C25H24F2N4O4.CH4/c1-24(26,27)18-4-2-3-5-19(18)30-16-8-6-15(7-9-16)13-28-22(34)25(10-11-25)12-20(32)17-14-29-23(35)31-21(17)33;/h2-9,14,30H,10-13H2,1H3,(H,28,34)(H2,29,31,33,35);1H4
InChIKeySQWYTUMFKUSOPF-UHFFFAOYSA-N
XLogP4.22
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159621061
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
CID 161011806
1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide
CID 159840108
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
CID 159915347
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
CID 147692093
3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 90880083
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 158445349
3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91428577
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane?
The IUPAC name of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane (CID 160911892) is N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane.
What is the SMILES notation for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane?
The canonical SMILES for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane is C.CC(F)(F)c1ccccc1Nc1ccc(CNC(=O)C2(CC(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1.
What is the InChIKey of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane?
The InChIKey is SQWYTUMFKUSOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4.CH4/c1-24(26,27)18-4-2-3-5-19(18)30-16-8-6-15(7-9-16)13-28-22(34)25(10-11-25)12-20(32)17-14-29-23(35)31-21(17)33;/h2-9,14,30H,10-13H2,1H3,(H,28,34)(H2,29,31,33,35);1H4.
What are the key properties of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane?
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane has a molecular weight of 498.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane is sourced from PubChem (CID 160911892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).