cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C12H15F3N4OS — CID 69494633

IUPACcis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCSc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@@H]2C(N)=O)n1
InChIInChI=1S/C12H15F3N4OS/c1-21-11-17-5-7(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+/m0/s1
InChIKeyBQVNCPGBFMHHET-POYBYMJQSA-N
MW320.34 g/mol
LogP2.28
Rot. Bonds4

About cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 69494633) has the molecular formula C12H15F3N4OS and a molecular weight of 320.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID69494633
Molecular FormulaC12H15F3N4OS
Molecular Weight320.34 g/mol
Exact Mass320.09
IUPAC Namecis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCSc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@@H]2C(N)=O)n1
InChIInChI=1S/C12H15F3N4OS/c1-21-11-17-5-7(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+/m0/s1
InChIKeyBQVNCPGBFMHHET-POYBYMJQSA-N
XLogP2.28
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 69494633) is cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CSc1ncc(C(F)(F)F)c(N[C@@H]2CCC[C@@H]2C(N)=O)n1.
What is the InChIKey of cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is BQVNCPGBFMHHET-POYBYMJQSA-N. The full InChI is InChI=1S/C12H15F3N4OS/c1-21-11-17-5-7(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+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 69494633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).