[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C21H27ClF3N5O4 — CID 154887282

IUPAC[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(Cn2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26ClN5O2.C2HF3O2/c1-19(2,21)17-12-25(23-22-17)11-13-6-8-24(9-7-13)18(26)15-5-4-14(20)10-16(15)27-3;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9,11,21H2,1-3H3;(H,6,7)
InChIKeyHMOOVEAZEDZKLA-UHFFFAOYSA-N
MW505.93 g/mol
LogP3.32
Rot. Bonds5

About [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887282) has the molecular formula C21H27ClF3N5O4 and a molecular weight of 505.93 g/mol. Its IUPAC name is [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887282
Molecular FormulaC21H27ClF3N5O4
Molecular Weight505.93 g/mol
Exact Mass505.17
IUPAC Name[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(Cn2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26ClN5O2.C2HF3O2/c1-19(2,21)17-12-25(23-22-17)11-13-6-8-24(9-7-13)18(26)15-5-4-14(20)10-16(15)27-3;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9,11,21H2,1-3H3;(H,6,7)
InChIKeyHMOOVEAZEDZKLA-UHFFFAOYSA-N
XLogP3.32
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 46987931
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
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
2-[1-(4-chloro-2-ethoxybenzoyl)piperidin-4-yl]acetic acid
CID 120515342
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154891089
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [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) is [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1cc(Cl)ccc1C(=O)N1CCC(Cn2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HMOOVEAZEDZKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2.C2HF3O2/c1-19(2,21)17-12-25(23-22-17)11-13-6-8-24(9-7-13)18(26)15-5-4-14(20)10-16(15)27-3;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9,11,21H2,1-3H3;(H,6,7).
What are the key properties of [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 505.93 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).