N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide

C25H15F7N4O2 — CID 170716537

IUPACN-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(C(F)(F)F)cn3)cc(=O)[nH]2)c1F)c1ccccc1
InChIInChI=1S/C25H15F7N4O2/c26-21-14(11-34-23(38)13-4-2-1-3-5-13)6-8-16(25(30,31)32)20(21)22-35-18(10-19(37)36-22)17-9-7-15(12-33-17)24(27,28)29/h1-10,12H,11H2,(H,34,38)(H,35,36,37)
InChIKeySDQCEASNZZQMKB-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.61
Rot. Bonds5

About N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide

N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 170716537) has the molecular formula C25H15F7N4O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID170716537
Molecular FormulaC25H15F7N4O2
Molecular Weight536.41 g/mol
Exact Mass536.11
IUPAC NameN-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(C(F)(F)F)cn3)cc(=O)[nH]2)c1F)c1ccccc1
InChIInChI=1S/C25H15F7N4O2/c26-21-14(11-34-23(38)13-4-2-1-3-5-13)6-8-16(25(30,31)32)20(21)22-35-18(10-19(37)36-22)17-9-7-15(12-33-17)24(27,28)29/h1-10,12H,11H2,(H,34,38)(H,35,36,37)
InChIKeySDQCEASNZZQMKB-UHFFFAOYSA-N
XLogP5.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 137223799
N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 175990415
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
3-[(2-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716639
N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 170716607
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 170716432
3-[(3-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716561
3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716688
N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide
CID 170716658
4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 170716637
1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990368
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 170716436

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide (CID 170716537) is N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(C(F)(F)F)cn3)cc(=O)[nH]2)c1F)c1ccccc1.
What is the InChIKey of N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is SDQCEASNZZQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F7N4O2/c26-21-14(11-34-23(38)13-4-2-1-3-5-13)6-8-16(25(30,31)32)20(21)22-35-18(10-19(37)36-22)17-9-7-15(12-33-17)24(27,28)29/h1-10,12H,11H2,(H,34,38)(H,35,36,37).
What are the key properties of N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide?
N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 536.41 g/mol, XLogP of 5.61, 5 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-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 170716537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).