1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one

C31H28F4N4O3 — CID 159689692

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
InChIInChI=1S/C31H28F4N4O3/c1-4-27(41)26-18-23(7-10-28(26)42-3)37-30-36-12-11-29(38-30)39(2)24-8-5-19(6-9-24)15-25(40)16-20-13-21(31(33,34)35)17-22(32)14-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38)
InChIKeyQNNDRAIWZUBZIX-UHFFFAOYSA-N
MW580.58 g/mol
LogP7.10
Rot. Bonds11

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one (PubChem CID 159689692) has the molecular formula C31H28F4N4O3 and a molecular weight of 580.58 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
PubChem CID159689692
Molecular FormulaC31H28F4N4O3
Molecular Weight580.58 g/mol
Exact Mass580.21
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
InChIInChI=1S/C31H28F4N4O3/c1-4-27(41)26-18-23(7-10-28(26)42-3)37-30-36-12-11-29(38-30)39(2)24-8-5-19(6-9-24)15-25(40)16-20-13-21(31(33,34)35)17-22(32)14-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38)
InChIKeyQNNDRAIWZUBZIX-UHFFFAOYSA-N
XLogP7.10
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 165176719
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
CID 158161368
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
N-[6-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147478703

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one (CID 159689692) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?
The InChIKey is QNNDRAIWZUBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O3/c1-4-27(41)26-18-23(7-10-28(26)42-3)37-30-36-12-11-29(38-30)39(2)24-8-5-19(6-9-24)15-25(40)16-20-13-21(31(33,34)35)17-22(32)14-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one has a molecular weight of 580.58 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one is sourced from PubChem (CID 159689692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).