2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H28F9N7O4 — CID 154892005

IUPAC2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C(F)(F)F)nc(N2CCC(Cn3cc(C(C)(C)N)nn3)CC2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26F3N7.2C2HF3O2/c1-11-12(2)23-16(18(19,20)21)24-15(11)27-7-5-13(6-8-27)9-28-10-14(25-26-28)17(3,4)22;2*3-2(4,5)1(6)7/h10,13H,5-9,22H2,1-4H3;2*(H,6,7)
InChIKeyDHHQSHZWWWALAU-UHFFFAOYSA-N
MW625.49 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154892005) has the molecular formula C22H28F9N7O4 and a molecular weight of 625.49 g/mol. Its IUPAC name is 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154892005
Molecular FormulaC22H28F9N7O4
Molecular Weight625.49 g/mol
Exact Mass625.21
IUPAC Name2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(C(F)(F)F)nc(N2CCC(Cn3cc(C(C)(C)N)nn3)CC2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26F3N7.2C2HF3O2/c1-11-12(2)23-16(18(19,20)21)24-15(11)27-7-5-13(6-8-27)9-28-10-14(25-26-28)17(3,4)22;2*3-2(4,5)1(6)7/h10,13H,5-9,22H2,1-4H3;2*(H,6,7)
InChIKeyDHHQSHZWWWALAU-UHFFFAOYSA-N
XLogP4.08
TPSA160.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine
CID 56858180
[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 154887282
3-[[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154889122
[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 46987931
2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59179725
2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925181
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
2-hydroxy-2-methyl-1-[4-[[4-(2-methylbutan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 146153388
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
2,4,5-trimethyl-6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
CID 72907843
2-[1-[(1-cyclobutylpiperidin-4-yl)methyl]triazol-4-yl]propan-2-ol
CID 29001022

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154892005) is 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(C(F)(F)F)nc(N2CCC(Cn3cc(C(C)(C)N)nn3)CC2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHHQSHZWWWALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7.2C2HF3O2/c1-11-12(2)23-16(18(19,20)21)24-15(11)27-7-5-13(6-8-27)9-28-10-14(25-26-28)17(3,4)22;2*3-2(4,5)1(6)7/h10,13H,5-9,22H2,1-4H3;2*(H,6,7).
What are the key properties of 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154892005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).