(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H15F3N4O2 — CID 120923324

IUPAC(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-6-3-9(21-2)18-11(17-6)19-4-7(10(16)20)8(5-19)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H2,16,20)/t7-,8-/m1/s1
InChIKeyXCZGVGIZVAHUPS-HTQZYQBOSA-N
MW304.27 g/mol
LogP0.89
Rot. Bonds3

About (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120923324) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120923324
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-6-3-9(21-2)18-11(17-6)19-4-7(10(16)20)8(5-19)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H2,16,20)/t7-,8-/m1/s1
InChIKeyXCZGVGIZVAHUPS-HTQZYQBOSA-N
XLogP0.89
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid amide
CID 649678
4-(difluoromethoxy)-N-ethyl-6-methyl-2-pyrimidinamine
CID 759816
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-N,2,2-trimethylpropanamide
CID 103823316
(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 121478414
(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 121478447
N-(4-methoxy-6-methylpyrimidin-2-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146314049
[3-[(4-Methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 146314051
[Azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate
CID 175473795
4-Methoxy-2-(pyrrolidin-3-ylmethyl)-6-(trifluoromethyl)pyrimidine
CID 82666014
6,6-difluoro-N-(4-methoxy-6-methylpyrimidin-2-yl)hex-5-enamide
CID 85871589
N'-(2,2-difluoroethyl)-N'-(4-methoxy-6-methylpyrimidin-2-yl)ethane-1,2-diamine
CID 107494002
N'-(4-methoxy-6-methylpyrimidin-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494209

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120923324) is (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1cc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1.
What is the InChIKey of (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is XCZGVGIZVAHUPS-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-6-3-9(21-2)18-11(17-6)19-4-7(10(16)20)8(5-19)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H2,16,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 304.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).