N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H21F3N6O2 — CID 133356577

IUPACN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3cc(C(F)(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C19H21F3N6O2/c1-26(17-9-16(19(20,21)22)25-18-23-11-24-28(17)18)12-4-5-27(10-12)13-6-14(29-2)8-15(7-13)30-3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyDVIAYKPSPKCZLT-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.88
Rot. Bonds5

About N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133356577) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133356577
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3cc(C(F)(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C19H21F3N6O2/c1-26(17-9-16(19(20,21)22)25-18-23-11-24-28(17)18)12-4-5-27(10-12)13-6-14(29-2)8-15(7-13)30-3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyDVIAYKPSPKCZLT-UHFFFAOYSA-N
XLogP2.88
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 71863951
N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 96525946
5-(methoxymethyl)-N-methyl-N-(1-phenylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133315989
N-(2-cyclopropylethyl)-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133398525
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
CID 133356607
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133428769
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133356559
2-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133357204
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133277580
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133330058
7-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133316057
N-methyl-N-[[(2S)-oxan-2-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 95580694

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133356577) is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1cc(OC)cc(N2CCC(N(C)c3cc(C(F)(F)F)nc4ncnn34)C2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DVIAYKPSPKCZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-26(17-9-16(19(20,21)22)25-18-23-11-24-28(17)18)12-4-5-27(10-12)13-6-14(29-2)8-15(7-13)30-3/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 422.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133356577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).