methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate

C25H21F3N4O5 — CID 66792184

IUPACmethyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O5/c1-36-22(34)16-4-7-20(19(10-16)25(26,27)28)37-18-5-2-15(3-6-18)11-31-23(35)24(8-9-24)32-21(33)17-12-29-14-30-13-17/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,35)(H,32,33)
InChIKeySDRKZCOLJVXAGH-UHFFFAOYSA-N
MW514.46 g/mol
LogP3.65
Rot. Bonds8

About methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate

methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate (PubChem CID 66792184) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
PubChem CID66792184
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Namemethyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O5/c1-36-22(34)16-4-7-20(19(10-16)25(26,27)28)37-18-5-2-15(3-6-18)11-31-23(35)24(8-9-24)32-21(33)17-12-29-14-30-13-17/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,35)(H,32,33)
InChIKeySDRKZCOLJVXAGH-UHFFFAOYSA-N
XLogP3.65
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 89198786
N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide
CID 89026374
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854465
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
CID 87152874
CID 87152874
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate (CID 66792184) is methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate?
The InChIKey is SDRKZCOLJVXAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-36-22(34)16-4-7-20(19(10-16)25(26,27)28)37-18-5-2-15(3-6-18)11-31-23(35)24(8-9-24)32-21(33)17-12-29-14-30-13-17/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,35)(H,32,33).
What are the key properties of methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate?
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate has a molecular weight of 514.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 66792184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).