N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C31H32F3N3O — CID 44532711

IUPACN-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O/c32-31(33,34)26-13-11-23(12-14-26)22-7-9-25(10-8-22)30(38)35-17-3-4-18-37-19-15-24(16-20-37)28-21-36-29-6-2-1-5-27(28)29/h1-2,5-14,21,24,36H,3-4,15-20H2,(H,35,38)
InChIKeyMCSWKBLZUXCCRL-UHFFFAOYSA-N
MW519.61 g/mol
LogP7.24
Rot. Bonds8

About N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532711) has the molecular formula C31H32F3N3O and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532711
Molecular FormulaC31H32F3N3O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC NameN-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O/c32-31(33,34)26-13-11-23(12-14-26)22-7-9-25(10-8-22)30(38)35-17-3-4-18-37-19-15-24(16-20-37)28-21-36-29-6-2-1-5-27(28)29/h1-2,5-14,21,24,36H,3-4,15-20H2,(H,35,38)
InChIKeyMCSWKBLZUXCCRL-UHFFFAOYSA-N
XLogP7.24
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532711) is N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MCSWKBLZUXCCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O/c32-31(33,34)26-13-11-23(12-14-26)22-7-9-25(10-8-22)30(38)35-17-3-4-18-37-19-15-24(16-20-37)28-21-36-29-6-2-1-5-27(28)29/h1-2,5-14,21,24,36H,3-4,15-20H2,(H,35,38).
What are the key properties of N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 519.61 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).