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

C32H34F3N3O2 — CID 58610277

IUPAC3-(hydroxymethyl)-N-[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)c(CO)c1
InChIInChI=1S/C32H34F3N3O2/c33-32(34,35)26-10-7-22(8-11-26)27-12-9-24(19-25(27)21-39)31(40)36-15-3-4-16-38-17-13-23(14-18-38)29-20-37-30-6-2-1-5-28(29)30/h1-2,5-12,19-20,23,37,39H,3-4,13-18,21H2,(H,36,40)
InChIKeyJXXJHKLYWGRFQU-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.74
Rot. Bonds9

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

3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58610277) has the molecular formula C32H34F3N3O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58610277
Molecular FormulaC32H34F3N3O2
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name3-(hydroxymethyl)-N-[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)c(CO)c1
InChIInChI=1S/C32H34F3N3O2/c33-32(34,35)26-10-7-22(8-11-26)27-12-9-24(19-25(27)21-39)31(40)36-15-3-4-16-38-17-13-23(14-18-38)29-20-37-30-6-2-1-5-28(29)30/h1-2,5-12,19-20,23,37,39H,3-4,13-18,21H2,(H,36,40)
InChIKeyJXXJHKLYWGRFQU-UHFFFAOYSA-N
XLogP6.74
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 9802187
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
US9682968, Example-25a (+)
CID 90466447
1-{2-[(S)-4-(6-Fluoro-1H-indol-3-yl)-2-methyl-piperidin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461234
1-{2-[4-(6-Trifluoromethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461336
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-4-yl)methanone
CID 54585147
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
CID 155552793
3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
CID 11606147
CID 11606147
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 58610277) is 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(hydroxymethyl)-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)c(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JXXJHKLYWGRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O2/c33-32(34,35)26-10-7-22(8-11-26)27-12-9-24(19-25(27)21-39)31(40)36-15-3-4-16-38-17-13-23(14-18-38)29-20-37-30-6-2-1-5-28(29)30/h1-2,5-12,19-20,23,37,39H,3-4,13-18,21H2,(H,36,40).
What are the key properties of 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 549.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58610277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).