N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide

C26H27F3N4O4S — CID 70846520

IUPACN-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C(C)(CCSC)NC(=O)c3cncnc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O4S/c1-25(10-11-38-3,33-23(34)18-14-30-16-31-15-18)24(35)32-13-17-4-6-19(7-5-17)37-22-9-8-20(36-2)12-21(22)26(27,28)29/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyUNYZAZNMMMYRRE-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.85
Rot. Bonds11

About N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide

N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide (PubChem CID 70846520) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
PubChem CID70846520
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC NameN-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C(C)(CCSC)NC(=O)c3cncnc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O4S/c1-25(10-11-38-3,33-23(34)18-14-30-16-31-15-18)24(35)32-13-17-4-6-19(7-5-17)37-22-9-8-20(36-2)12-21(22)26(27,28)29/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyUNYZAZNMMMYRRE-UHFFFAOYSA-N
XLogP4.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
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
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-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061
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
1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide
CID 87436410
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide (CID 70846520) is N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C(C)(CCSC)NC(=O)c3cncnc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is UNYZAZNMMMYRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-25(10-11-38-3,33-23(34)18-14-30-16-31-15-18)24(35)32-13-17-4-6-19(7-5-17)37-22-9-8-20(36-2)12-21(22)26(27,28)29/h4-9,12,14-16H,10-11,13H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?
N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70846520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).