N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H30F3N7O4 — CID 154924797

IUPACN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1NC(=O)N1CCC(Cn2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O2.C2HF3O2/c1-14-18(15(2)28-22-14)20-19(27)25-9-5-16(6-10-25)11-26-13-17(21-23-26)12-24-7-3-4-8-24;3-2(4,5)1(6)7/h13,16H,3-12H2,1-2H3,(H,20,27);(H,6,7)
InChIKeyPOQLKIUNXBYEBK-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.06
Rot. Bonds5

About N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154924797) has the molecular formula C21H30F3N7O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154924797
Molecular FormulaC21H30F3N7O4
Molecular Weight501.51 g/mol
Exact Mass501.23
IUPAC NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1NC(=O)N1CCC(Cn2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7O2.C2HF3O2/c1-14-18(15(2)28-22-14)20-19(27)25-9-5-16(6-10-25)11-26-13-17(21-23-26)12-24-7-3-4-8-24;3-2(4,5)1(6)7/h13,16H,3-12H2,1-2H3,(H,20,27);(H,6,7)
InChIKeyPOQLKIUNXBYEBK-UHFFFAOYSA-N
XLogP3.06
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-ethylsulfonyl-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine
CID 28767502
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154924728
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888426
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154887343
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154891089
(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 31134660
4-[[1-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154891231
3-[1-[[1-(cycloheptanecarbonyl)piperidin-4-yl]methyl]triazol-4-yl]propanoic acid
CID 46987392

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154924797) is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1NC(=O)N1CCC(Cn2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is POQLKIUNXBYEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.C2HF3O2/c1-14-18(15(2)28-22-14)20-19(27)25-9-5-16(6-10-25)11-26-13-17(21-23-26)12-24-7-3-4-8-24;3-2(4,5)1(6)7/h13,16H,3-12H2,1-2H3,(H,20,27);(H,6,7).
What are the key properties of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).