1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H27F3N8O2 — CID 129245310

IUPAC1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(-c2ccc3nc(Nc4cc(CN5C[C@@H](C)N(C(=O)CC(F)(F)F)C[C@@H]5C)ccn4)[nH]c3c2)n1
InChIInChI=1S/C25H27F3N8O2/c1-14-12-36(22(37)10-25(26,27)28)15(2)11-35(14)13-17-6-7-29-21(8-17)33-24-31-19-5-4-18(9-20(19)32-24)23-30-16(3)34-38-23/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31,32,33)/t14-,15+/m0/s1
InChIKeyXMHAHXQQVVVWBY-LSDHHAIUSA-N
MW528.54 g/mol
LogP4.43
Rot. Bonds6

About 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245310) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129245310
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(-c2ccc3nc(Nc4cc(CN5C[C@@H](C)N(C(=O)CC(F)(F)F)C[C@@H]5C)ccn4)[nH]c3c2)n1
InChIInChI=1S/C25H27F3N8O2/c1-14-12-36(22(37)10-25(26,27)28)15(2)11-35(14)13-17-6-7-29-21(8-17)33-24-31-19-5-4-18(9-20(19)32-24)23-30-16(3)34-38-23/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31,32,33)/t14-,15+/m0/s1
InChIKeyXMHAHXQQVVVWBY-LSDHHAIUSA-N
XLogP4.43
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245310) is 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1noc(-c2ccc3nc(Nc4cc(CN5C[C@@H](C)N(C(=O)CC(F)(F)F)C[C@@H]5C)ccn4)[nH]c3c2)n1.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is XMHAHXQQVVVWBY-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-14-12-36(22(37)10-25(26,27)28)15(2)11-35(14)13-17-6-7-29-21(8-17)33-24-31-19-5-4-18(9-20(19)32-24)23-30-16(3)34-38-23/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31,32,33)/t14-,15+/m0/s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 528.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-dimethyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).