N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C19H19F4N3O2 — CID 170716607

IUPACN-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc3c(c(=O)[nH]2)CCC3)c1F
InChIInChI=1S/C19H19F4N3O2/c1-9(2)17(27)24-8-10-6-7-12(19(21,22)23)14(15(10)20)16-25-13-5-3-4-11(13)18(28)26-16/h6-7,9H,3-5,8H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeySVJYMLJBBZCXLX-UHFFFAOYSA-N
MW397.37 g/mol
LogP3.36
Rot. Bonds4

About N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 170716607) has the molecular formula C19H19F4N3O2 and a molecular weight of 397.37 g/mol. Its IUPAC name is N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID170716607
Molecular FormulaC19H19F4N3O2
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC NameN-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc3c(c(=O)[nH]2)CCC3)c1F
InChIInChI=1S/C19H19F4N3O2/c1-9(2)17(27)24-8-10-6-7-12(19(21,22)23)14(15(10)20)16-25-13-5-3-4-11(13)18(28)26-16/h6-7,9H,3-5,8H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeySVJYMLJBBZCXLX-UHFFFAOYSA-N
XLogP3.36
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136684229
3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716654
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 136685359
N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 170716537
1-(3,4-dichlorophenyl)-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990422
N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
CID 170716540
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 170716436
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
2-(2-ethylpyrazol-3-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137015390
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
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-[[4-chloro-2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301872

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 170716607) is N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc3c(c(=O)[nH]2)CCC3)c1F.
What is the InChIKey of N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is SVJYMLJBBZCXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2/c1-9(2)17(27)24-8-10-6-7-12(19(21,22)23)14(15(10)20)16-25-13-5-3-4-11(13)18(28)26-16/h6-7,9H,3-5,8H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 397.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 170716607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).