N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C26H26F3N3O3S — CID 136983074

IUPACN-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m1/s1
InChIKeyUYAUQJMNCCDIMR-JOCHJYFZSA-N
MW517.57 g/mol
LogP5.60
Rot. Bonds8

About N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136983074) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136983074
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC NameN-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(C(C)(C)c2nc(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m1/s1
InChIKeyUYAUQJMNCCDIMR-JOCHJYFZSA-N
XLogP5.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126158
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
1-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopyrimidine-4-carboxamide
CID 140765764
4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
CID 157178114
2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874281
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 112733298
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136845482
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302091

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136983074) is N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(C(C)(C)c2nc(C(=O)N[C@@H](c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is UYAUQJMNCCDIMR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-25(2,17-8-10-18(35-3)11-9-17)24-30-20(14-21(33)31-24)23(34)32-22(15-4-5-15)16-6-12-19(13-7-16)36-26(27,28)29/h6-15,22H,4-5H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).