[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen

C29H27F3N4O — CID 177142278

IUPAC[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen
SMILESCC(F)n1c(C2CCN(C(=O)c3cc4[nH]cc(-c5cccc(F)c5)c4cc3F)CC2)nc2ccccc21.[H][H]
InChIInChI=1S/C29H25F3N4O.H2/c1-17(30)36-27-8-3-2-7-25(27)34-28(36)18-9-11-35(12-10-18)29(37)22-15-26-21(14-24(22)32)23(16-33-26)19-5-4-6-20(31)13-19;/h2-8,13-18,33H,9-12H2,1H3;1H
InChIKeyBCJVNVKHFGHKCN-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.22
Rot. Bonds4

About [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen

[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen (PubChem CID 177142278) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen
PubChem CID177142278
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen
SMILESCC(F)n1c(C2CCN(C(=O)c3cc4[nH]cc(-c5cccc(F)c5)c4cc3F)CC2)nc2ccccc21.[H][H]
InChIInChI=1S/C29H25F3N4O.H2/c1-17(30)36-27-8-3-2-7-25(27)34-28(36)18-9-11-35(12-10-18)29(37)22-15-26-21(14-24(22)32)23(16-33-26)19-5-4-6-20(31)13-19;/h2-8,13-18,33H,9-12H2,1H3;1H
InChIKeyBCJVNVKHFGHKCN-UHFFFAOYSA-N
XLogP7.22
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen?
The IUPAC name of [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen (CID 177142278) is [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen.
What is the SMILES notation for [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen?
The canonical SMILES for [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen is CC(F)n1c(C2CCN(C(=O)c3cc4[nH]cc(-c5cccc(F)c5)c4cc3F)CC2)nc2ccccc21.[H][H].
What is the InChIKey of [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen?
The InChIKey is BCJVNVKHFGHKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O.H2/c1-17(30)36-27-8-3-2-7-25(27)34-28(36)18-9-11-35(12-10-18)29(37)22-15-26-21(14-24(22)32)23(16-33-26)19-5-4-6-20(31)13-19;/h2-8,13-18,33H,9-12H2,1H3;1H.
What are the key properties of [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen?
[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen has a molecular weight of 504.56 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-[5-fluoro-3-(3-fluorophenyl)-1H-indol-6-yl]methanone;molecular hydrogen is sourced from PubChem (CID 177142278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).