2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H23F4N5 — CID 134611378

IUPAC2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2nc(C3CC3)nc2n1
InChIInChI=1S/C21H23F4N5/c1-11-9-16(30-19(26-11)28-18(29-30)12-5-6-12)27-17(20(2,3)4)13-7-8-14(15(22)10-13)21(23,24)25/h7-10,12,17,27H,5-6H2,1-4H3
InChIKeySLLMVFFHFXFNIM-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.67
Rot. Bonds4

About 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 134611378) has the molecular formula C21H23F4N5 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID134611378
Molecular FormulaC21H23F4N5
Molecular Weight421.44 g/mol
Exact Mass421.19
IUPAC Name2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2nc(C3CC3)nc2n1
InChIInChI=1S/C21H23F4N5/c1-11-9-16(30-19(26-11)28-18(29-30)12-5-6-12)27-17(20(2,3)4)13-7-8-14(15(22)10-13)21(23,24)25/h7-10,12,17,27H,5-6H2,1-4H3
InChIKeySLLMVFFHFXFNIM-UHFFFAOYSA-N
XLogP5.67
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 134611378) is 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NC(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)n2nc(C3CC3)nc2n1.
What is the InChIKey of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SLLMVFFHFXFNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5/c1-11-9-16(30-19(26-11)28-18(29-30)12-5-6-12)27-17(20(2,3)4)13-7-8-14(15(22)10-13)21(23,24)25/h7-10,12,17,27H,5-6H2,1-4H3.
What are the key properties of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 421.44 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 134611378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).