pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate

C25H21F3N4O6 — CID 67534570

IUPACpyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC(=O)C3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O6/c1-36-18-6-7-21(20(8-18)25(26,27)28)37-17-4-2-15(3-5-17)11-31-22(34)24(9-16(33)10-24)32-23(35)38-19-12-29-14-30-13-19/h2-8,12-14H,9-11H2,1H3,(H,31,34)(H,32,35)
InChIKeyIIAAMWCNFMLSPO-UHFFFAOYSA-N
MW530.46 g/mol
LogP3.80
Rot. Bonds8

About pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate

pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate (PubChem CID 67534570) has the molecular formula C25H21F3N4O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
PubChem CID67534570
Molecular FormulaC25H21F3N4O6
Molecular Weight530.46 g/mol
Exact Mass530.14
IUPAC Namepyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC(=O)C3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O6/c1-36-18-6-7-21(20(8-18)25(26,27)28)37-17-4-2-15(3-5-17)11-31-22(34)24(9-16(33)10-24)32-23(35)38-19-12-29-14-30-13-19/h2-8,12-14H,9-11H2,1H3,(H,31,34)(H,32,35)
InChIKeyIIAAMWCNFMLSPO-UHFFFAOYSA-N
XLogP3.80
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide
CID 89026374
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
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
methyl 4-[[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]amino]-4-oxobutanoate
CID 66792611
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
6-methoxy-N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 58487779
1-[3-(dimethylamino)propanoylamino]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 25231369
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061
pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
CID 67532688

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate (CID 67534570) is pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC(=O)C3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate?
The InChIKey is IIAAMWCNFMLSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O6/c1-36-18-6-7-21(20(8-18)25(26,27)28)37-17-4-2-15(3-5-17)11-31-22(34)24(9-16(33)10-24)32-23(35)38-19-12-29-14-30-13-19/h2-8,12-14H,9-11H2,1H3,(H,31,34)(H,32,35).
What are the key properties of pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate?
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate has a molecular weight of 530.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate is sourced from PubChem (CID 67534570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).