N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide

C26H19F10N3O3 — CID 170716490

IUPACN-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H19F10N3O3/c27-21-12(5-6-17(25(31,32)33)20(21)22-38-18(26(34,35)36)9-19(40)39-22)10-37-23(41)14-7-15(8-14)42-11-13-3-1-2-4-16(13)24(28,29)30/h1-6,9,14-15H,7-8,10-11H2,(H,37,41)(H,38,39,40)
InChIKeyVFROCFQLLONLPE-UHFFFAOYSA-N
MW611.44 g/mol
LogP6.24
Rot. Bonds7

About N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide

N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide (PubChem CID 170716490) has the molecular formula C26H19F10N3O3 and a molecular weight of 611.44 g/mol. Its IUPAC name is N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
PubChem CID170716490
Molecular FormulaC26H19F10N3O3
Molecular Weight611.44 g/mol
Exact Mass611.13
IUPAC NameN-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H19F10N3O3/c27-21-12(5-6-17(25(31,32)33)20(21)22-38-18(26(34,35)36)9-19(40)39-22)10-37-23(41)14-7-15(8-14)42-11-13-3-1-2-4-16(13)24(28,29)30/h1-6,9,14-15H,7-8,10-11H2,(H,37,41)(H,38,39,40)
InChIKeyVFROCFQLLONLPE-UHFFFAOYSA-N
XLogP6.24
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide?
The IUPAC name of N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide (CID 170716490) is N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide?
The InChIKey is VFROCFQLLONLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F10N3O3/c27-21-12(5-6-17(25(31,32)33)20(21)22-38-18(26(34,35)36)9-19(40)39-22)10-37-23(41)14-7-15(8-14)42-11-13-3-1-2-4-16(13)24(28,29)30/h1-6,9,14-15H,7-8,10-11H2,(H,37,41)(H,38,39,40).
What are the key properties of N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide?
N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide has a molecular weight of 611.44 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide is sourced from PubChem (CID 170716490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).