N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C33H35F4N3O2 — CID 22049119

IUPACN-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4ccccc4F)[nH]c4ccc(OC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C33H35F4N3O2/c1-21(2)32(41)38-24-8-5-7-23(19-24)22-14-17-40(18-15-22)16-6-10-26-28-20-25(42-33(35,36)37)12-13-30(28)39-31(26)27-9-3-4-11-29(27)34/h3-5,7-9,11-13,19-22,39H,6,10,14-18H2,1-2H3,(H,38,41)
InChIKeyHQTFEBJSFRFTDG-UHFFFAOYSA-N
MW581.65 g/mol
LogP8.28
Rot. Bonds9

About N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049119) has the molecular formula C33H35F4N3O2 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049119
Molecular FormulaC33H35F4N3O2
Molecular Weight581.65 g/mol
Exact Mass581.27
IUPAC NameN-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4ccccc4F)[nH]c4ccc(OC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C33H35F4N3O2/c1-21(2)32(41)38-24-8-5-7-23(19-24)22-14-17-40(18-15-22)16-6-10-26-28-20-25(42-33(35,36)37)12-13-30(28)39-31(26)27-9-3-4-11-29(27)34/h3-5,7-9,11-13,19-22,39H,6,10,14-18H2,1-2H3,(H,38,41)
InChIKeyHQTFEBJSFRFTDG-UHFFFAOYSA-N
XLogP8.28
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049119) is N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4ccccc4F)[nH]c4ccc(OC(F)(F)F)cc34)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is HQTFEBJSFRFTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N3O2/c1-21(2)32(41)38-24-8-5-7-23(19-24)22-14-17-40(18-15-22)16-6-10-26-28-20-25(42-33(35,36)37)12-13-30(28)39-31(26)27-9-3-4-11-29(27)34/h3-5,7-9,11-13,19-22,39H,6,10,14-18H2,1-2H3,(H,38,41).
What are the key properties of N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 581.65 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(2-fluorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).