3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H31F3N6O3 — CID 58429013

IUPAC3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)nc3)o2)C1
InChIInChI=1S/C29H31F3N6O3/c1-18-5-4-12-37(17-18)28-35-26(29(30,31)32)25(41-28)23(39)15-19-8-9-24(33-16-19)36-13-10-20(11-14-36)38-22-7-3-2-6-21(22)34-27(38)40/h2-3,6-9,16,18,20H,4-5,10-15,17H2,1H3,(H,34,40)
InChIKeyXFAPUDZINSWQHI-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.23
Rot. Bonds6

About 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 58429013) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID58429013
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Name3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)nc3)o2)C1
InChIInChI=1S/C29H31F3N6O3/c1-18-5-4-12-37(17-18)28-35-26(29(30,31)32)25(41-28)23(39)15-19-8-9-24(33-16-19)36-13-10-20(11-14-36)38-22-7-3-2-6-21(22)34-27(38)40/h2-3,6-9,16,18,20H,4-5,10-15,17H2,1H3,(H,34,40)
InChIKeyXFAPUDZINSWQHI-UHFFFAOYSA-N
XLogP5.23
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 58429013) is 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)nc3)o2)C1.
What is the InChIKey of 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XFAPUDZINSWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18-5-4-12-37(17-18)28-35-26(29(30,31)32)25(41-28)23(39)15-19-8-9-24(33-16-19)36-13-10-20(11-14-36)38-22-7-3-2-6-21(22)34-27(38)40/h2-3,6-9,16,18,20H,4-5,10-15,17H2,1H3,(H,34,40).
What are the key properties of 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 568.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 58429013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).