N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate

C55H47F8N7O7 — CID 159824553

IUPACN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C25H21F4N3O3.C15H10F4O2.C15H16N4O2/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);1-8H,9H2;4-8,10H,2-3,16H2,1H3,(H,17,18,19,20)
InChIKeyNMQXJXFFTWJMRZ-UHFFFAOYSA-N
MW1070.01 g/mol
LogP11.94
Rot. Bonds15

About N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate

N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate (PubChem CID 159824553) has the molecular formula C55H47F8N7O7 and a molecular weight of 1070.01 g/mol. Its IUPAC name is N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound NameN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate
PubChem CID159824553
Molecular FormulaC55H47F8N7O7
Molecular Weight1070.01 g/mol
Exact Mass1069.34
IUPAC NameN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C25H21F4N3O3.C15H10F4O2.C15H16N4O2/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);1-8H,9H2;4-8,10H,2-3,16H2,1H3,(H,17,18,19,20)
InChIKeyNMQXJXFFTWJMRZ-UHFFFAOYSA-N
XLogP11.94
TPSA197.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.01
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

US9359338, Exe. 073
CID 118233914
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2,4-bis(trifluoromethyl)phenyl]acetamide
CID 141527057
tert-butyl N-[1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 23652644
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653000
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653070
[(3S)-1-[4-[[[6-(6-acetylamino-pyrimidin-4-yloxy)-naphthalen-1-yl]carbonyl-]-amino]-2-(trifluoromethyl)phenyl]-3-piperidinyl]-carbamic acid, 1,1-dimethylethyl ester
CID 23653138
[(3R)-1-[4-[[[6-(6-acetylamino-pyrimidin-4-yloxy)-naphthalen-1yl]carbonyl-]-amino]-2-(trifluoromethyl)phenyl]-3-piperidinyl]-carbamic acid, 1,1-dimethylethyl ester
CID 23653139
6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653140
N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide
CID 66917623
methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate
CID 67406222
Tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 67406757
(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69070270

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate (CID 159824553) is N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(F)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is NMQXJXFFTWJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3.C15H10F4O2.C15H16N4O2/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29;16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);1-8H,9H2;4-8,10H,2-3,16H2,1H3,(H,17,18,19,20).
What are the key properties of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate?
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 1070.01 g/mol, XLogP of 11.94, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;phenyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 159824553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).