N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H34F6N6O5 — CID 155866384

IUPACN-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CNC(=O)C2CCc3nnc(C4CCN(Cc5cccnc5)CC4)n3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O.2C2HF3O2/c1-19-4-6-20(7-5-19)16-28-26(33)23-8-9-24-29-30-25(32(24)18-23)22-10-13-31(14-11-22)17-21-3-2-12-27-15-21;2*3-2(4,5)1(6)7/h2-7,12,15,22-23H,8-11,13-14,16-18H2,1H3,(H,28,33);2*(H,6,7)
InChIKeyMBUWOHKNDQWVLP-UHFFFAOYSA-N
MW672.63 g/mol
LogP4.51
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866384) has the molecular formula C30H34F6N6O5 and a molecular weight of 672.63 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155866384
Molecular FormulaC30H34F6N6O5
Molecular Weight672.63 g/mol
Exact Mass672.25
IUPAC NameN-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CNC(=O)C2CCc3nnc(C4CCN(Cc5cccnc5)CC4)n3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O.2C2HF3O2/c1-19-4-6-20(7-5-19)16-28-26(33)23-8-9-24-29-30-25(32(24)18-23)22-10-13-31(14-11-22)17-21-3-2-12-27-15-21;2*3-2(4,5)1(6)7/h2-7,12,15,22-23H,8-11,13-14,16-18H2,1H3,(H,28,33);2*(H,6,7)
InChIKeyMBUWOHKNDQWVLP-UHFFFAOYSA-N
XLogP4.51
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
(3R)-N-[(3-methylphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96576575
6-(1-methylpyrazol-4-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155832901
N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42517374
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56860991
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 45169933
(3S)-N-benzyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25288590
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155866384) is N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CNC(=O)C2CCc3nnc(C4CCN(Cc5cccnc5)CC4)n3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MBUWOHKNDQWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.2C2HF3O2/c1-19-4-6-20(7-5-19)16-28-26(33)23-8-9-24-29-30-25(32(24)18-23)22-10-13-31(14-11-22)17-21-3-2-12-27-15-21;2*3-2(4,5)1(6)7/h2-7,12,15,22-23H,8-11,13-14,16-18H2,1H3,(H,28,33);2*(H,6,7).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 672.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).