2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide

C25H35F2N3O4 — CID 177363243

IUPAC2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide
SMILESCC(F)(F)C(=O)O.CCc1c(C(C)CCC(=O)NC=O)c2cccc(C3CCNCC3)c2n1C
InChIInChI=1S/C22H31N3O2.C3H4F2O2/c1-4-19-21(15(2)8-9-20(27)24-14-26)18-7-5-6-17(22(18)25(19)3)16-10-12-23-13-11-16;1-3(4,5)2(6)7/h5-7,14-16,23H,4,8-13H2,1-3H3,(H,24,26,27);1H3,(H,6,7)
InChIKeyIJHOXMJPUYWZMC-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.09
Rot. Bonds8

About 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide

2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide (PubChem CID 177363243) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide.

Molecular Properties

Compound Name2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide
PubChem CID177363243
Molecular FormulaC25H35F2N3O4
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide
SMILESCC(F)(F)C(=O)O.CCc1c(C(C)CCC(=O)NC=O)c2cccc(C3CCNCC3)c2n1C
InChIInChI=1S/C22H31N3O2.C3H4F2O2/c1-4-19-21(15(2)8-9-20(27)24-14-26)18-7-5-6-17(22(18)25(19)3)16-10-12-23-13-11-16;1-3(4,5)2(6)7/h5-7,14-16,23H,4,8-13H2,1-3H3,(H,24,26,27);1H3,(H,6,7)
InChIKeyIJHOXMJPUYWZMC-UHFFFAOYSA-N
XLogP4.09
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide?
The IUPAC name of 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide (CID 177363243) is 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide.
What is the SMILES notation for 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide?
The canonical SMILES for 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide is CC(F)(F)C(=O)O.CCc1c(C(C)CCC(=O)NC=O)c2cccc(C3CCNCC3)c2n1C.
What is the InChIKey of 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide?
The InChIKey is IJHOXMJPUYWZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.C3H4F2O2/c1-4-19-21(15(2)8-9-20(27)24-14-26)18-7-5-6-17(22(18)25(19)3)16-10-12-23-13-11-16;1-3(4,5)2(6)7/h5-7,14-16,23H,4,8-13H2,1-3H3,(H,24,26,27);1H3,(H,6,7).
What are the key properties of 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide?
2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide has a molecular weight of 479.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanoic acid;4-(2-ethyl-1-methyl-7-piperidin-4-ylindol-3-yl)-N-formylpentanamide is sourced from PubChem (CID 177363243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).