N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide

C29H27F4N3O2 — CID 11720617

IUPACN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F4N3O2/c1-35-13-10-24(11-14-35)36(28(37)22-3-2-4-25(17-22)38-29(31,32)33)18-23-16-19(5-7-26(23)30)20-6-8-27-21(15-20)9-12-34-27/h2-9,12,15-17,24,34H,10-11,13-14,18H2,1H3
InChIKeyOVVKQDMOZMPOLX-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.61
Rot. Bonds6

About N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide

N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide (PubChem CID 11720617) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
PubChem CID11720617
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F4N3O2/c1-35-13-10-24(11-14-35)36(28(37)22-3-2-4-25(17-22)38-29(31,32)33)18-23-16-19(5-7-26(23)30)20-6-8-27-21(15-20)9-12-34-27/h2-9,12,15-17,24,34H,10-11,13-14,18H2,1H3
InChIKeyOVVKQDMOZMPOLX-UHFFFAOYSA-N
XLogP6.61
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide (CID 11720617) is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide is CN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?
The InChIKey is OVVKQDMOZMPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c1-35-13-10-24(11-14-35)36(28(37)22-3-2-4-25(17-22)38-29(31,32)33)18-23-16-19(5-7-26(23)30)20-6-8-27-21(15-20)9-12-34-27/h2-9,12,15-17,24,34H,10-11,13-14,18H2,1H3.
What are the key properties of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?
N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide has a molecular weight of 525.55 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 11720617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).