trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C12H15F3N4O2S — CID 90716989

IUPACtrans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCS(=O)c1ncc(C(F)(F)F)c(N[C@H]2CCC[C@@H]2C(N)=O)n1
InChIInChI=1S/C12H15F3N4O2S/c1-22(21)11-17-5-7(12(13,14)15)10(19-11)18-8-4-2-3-6(8)9(16)20/h5-6,8H,2-4H2,1H3,(H2,16,20)(H,17,18,19)/t6-,8-,22?/m0/s1
InChIKeyZCLQRVAQMPHUSD-RTQGRABRSA-N
MW336.34 g/mol
LogP1.30
Rot. Bonds4

About trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90716989) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID90716989
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC Nametrans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCS(=O)c1ncc(C(F)(F)F)c(N[C@H]2CCC[C@@H]2C(N)=O)n1
InChIInChI=1S/C12H15F3N4O2S/c1-22(21)11-17-5-7(12(13,14)15)10(19-11)18-8-4-2-3-6(8)9(16)20/h5-6,8H,2-4H2,1H3,(H2,16,20)(H,17,18,19)/t6-,8-,22?/m0/s1
InChIKeyZCLQRVAQMPHUSD-RTQGRABRSA-N
XLogP1.30
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 90716989) is trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CS(=O)c1ncc(C(F)(F)F)c(N[C@H]2CCC[C@@H]2C(N)=O)n1.
What is the InChIKey of trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is ZCLQRVAQMPHUSD-RTQGRABRSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c1-22(21)11-17-5-7(12(13,14)15)10(19-11)18-8-4-2-3-6(8)9(16)20/h5-6,8H,2-4H2,1H3,(H2,16,20)(H,17,18,19)/t6-,8-,22?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90716989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).