1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one

C28H34F4N6O2 — CID 10030750

IUPAC1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C28H34F4N6O2/c29-21-2-3-23-24(17-21)37(11-1-9-28(30,31)32)27(40)38(23)22-7-14-36(15-8-22)26(39)20-5-12-35(13-6-20)18-19-4-10-34-25(33)16-19/h2-4,10,16-17,20,22H,1,5-9,11-15,18H2,(H2,33,34)
InChIKeyKODNBJZZDKPFDL-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.34
Rot. Bonds7

About 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one (PubChem CID 10030750) has the molecular formula C28H34F4N6O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
PubChem CID10030750
Molecular FormulaC28H34F4N6O2
Molecular Weight562.61 g/mol
Exact Mass562.27
IUPAC Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C28H34F4N6O2/c29-21-2-3-23-24(17-21)37(11-1-9-28(30,31)32)27(40)38(23)22-7-14-36(15-8-22)26(39)20-5-12-35(13-6-20)18-19-4-10-34-25(33)16-19/h2-4,10,16-17,20,22H,1,5-9,11-15,18H2,(H2,33,34)
InChIKeyKODNBJZZDKPFDL-UHFFFAOYSA-N
XLogP4.34
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one (CID 10030750) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1.
What is the InChIKey of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?
The InChIKey is KODNBJZZDKPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N6O2/c29-21-2-3-23-24(17-21)37(11-1-9-28(30,31)32)27(40)38(23)22-7-14-36(15-8-22)26(39)20-5-12-35(13-6-20)18-19-4-10-34-25(33)16-19/h2-4,10,16-17,20,22H,1,5-9,11-15,18H2,(H2,33,34).
What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one has a molecular weight of 562.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-5-fluoro-3-(4,4,4-trifluorobutyl)benzimidazol-2-one is sourced from PubChem (CID 10030750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).