1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide

C26H26F3N3O3S — CID 140765764

IUPAC1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(N)=O)cc(=O)n2C(c2ccc(SC(F)(F)F)cc2)C2CC2)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-31-20(23(30)34)14-21(33)32(24)22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H2,30,34)
InChIKeyCESCVRZDISSTBJ-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.29
Rot. Bonds8

About 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide

1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 140765764) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide
PubChem CID140765764
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(N)=O)cc(=O)n2C(c2ccc(SC(F)(F)F)cc2)C2CC2)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-31-20(23(30)34)14-21(33)32(24)22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H2,30,34)
InChIKeyCESCVRZDISSTBJ-UHFFFAOYSA-N
XLogP5.29
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126158
1-[(R)-cyclopropyl-(4-cyclopropylphenyl)methyl]-6-oxo-2-phenylpyrimidine-4-carboxamide
CID 140765790
1-[(R)-cyclopropyl-(4-cyclopropylphenyl)methyl]-6-oxo-2-pyrimidin-2-ylpyrimidine-4-carboxamide
CID 140765851
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
(1S,2R)-2-amino-1-cyclopropyl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 171263172
4-[4-[[cyclopropyl-(4-methoxyphenyl)methyl]carbamoyl]phenoxy]benzamide
CID 56545772
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171278996
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
CID 157178114
1-[(R)-[4-(difluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-2-methyl-6-oxopyrimidine-4-carboxamide
CID 140765788

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide (CID 140765764) is 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide is COc1ccc(C(C)(C)c2nc(C(N)=O)cc(=O)n2C(c2ccc(SC(F)(F)F)cc2)C2CC2)cc1.
What is the InChIKey of 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is CESCVRZDISSTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-31-20(23(30)34)14-21(33)32(24)22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H2,30,34).
What are the key properties of 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide?
1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 140765764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).