N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C12H16F5N5O3 — CID 154886821

IUPACN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC(=O)N2CCCC(F)(F)C2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F2N5O.C2HF3O2/c1-7-13-8(15-16(7)2)14-9(18)17-5-3-4-10(11,12)6-17;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,14,15,18);(H,6,7)
InChIKeyGVRABSGGZMRNPJ-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.02
Rot. Bonds1

About N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886821) has the molecular formula C12H16F5N5O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886821
Molecular FormulaC12H16F5N5O3
Molecular Weight373.28 g/mol
Exact Mass373.12
IUPAC NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC(=O)N2CCCC(F)(F)C2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F2N5O.C2HF3O2/c1-7-13-8(15-16(7)2)14-9(18)17-5-3-4-10(11,12)6-17;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,14,15,18);(H,6,7)
InChIKeyGVRABSGGZMRNPJ-UHFFFAOYSA-N
XLogP2.02
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154886821) is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(NC(=O)N2CCCC(F)(F)C2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GVRABSGGZMRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N5O.C2HF3O2/c1-7-13-8(15-16(7)2)14-9(18)17-5-3-4-10(11,12)6-17;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,14,15,18);(H,6,7).
What are the key properties of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 373.28 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3,3-difluoropiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).