N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C48H40Cl2F6N8O6 — CID 160825546

IUPACN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N3O3.C15H16N4O2.C8H3ClF3NO/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;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);4-8,10H,2-3,16H2,1H3,(H,17,18,19,20);1-3H
InChIKeySGCMIQKBXZLYIB-UHFFFAOYSA-N
MW1009.79 g/mol
LogP11.79
Rot. Bonds13

About N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 160825546) has the molecular formula C48H40Cl2F6N8O6 and a molecular weight of 1009.79 g/mol. Its IUPAC name is N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID160825546
Molecular FormulaC48H40Cl2F6N8O6
Molecular Weight1009.79 g/mol
Exact Mass1008.24
IUPAC NameN-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N3O3.C15H16N4O2.C8H3ClF3NO/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;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);4-8,10H,2-3,16H2,1H3,(H,17,18,19,20);1-3H
InChIKeySGCMIQKBXZLYIB-UHFFFAOYSA-N
XLogP11.79
TPSA200.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.79
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945584
US9359338, Exe. 003
CID 72945585
US9359338, Exe. 085
CID 118233896
US9359338, Exe. 091
CID 118234013
N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 123333360
N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 124011817
N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 134409038
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 141527108
N-[4-chloro-3-(trifluoromethyl)phenyl]formamide;N-[6-[3-methyl-4-(methylamino)phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 145688926
N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 154979940
N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 158180014
N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 158475538

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 160825546) is N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1N.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is SGCMIQKBXZLYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3.C15H16N4O2.C8H3ClF3NO/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;1-9-6-11(4-5-12(9)16)21-14-7-13(17-8-18-14)19-15(20)10-2-3-10;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34);4-8,10H,2-3,16H2,1H3,(H,17,18,19,20);1-3H.
What are the key properties of N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 1009.79 g/mol, XLogP of 11.79, 13 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;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 160825546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).