N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

C31H38F3N3O4 — CID 86671678

IUPACN-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESCCCCOc1ccc(CNC(=O)C(F)(F)F)cc1C1CCN(C(=O)c2cn(CCOC)c3c(C)cccc23)CC1
InChIInChI=1S/C31H38F3N3O4/c1-4-5-16-41-27-10-9-22(19-35-30(39)31(32,33)34)18-25(27)23-11-13-36(14-12-23)29(38)26-20-37(15-17-40-3)28-21(2)7-6-8-24(26)28/h6-10,18,20,23H,4-5,11-17,19H2,1-3H3,(H,35,39)
InChIKeyZQIRRWJKZWXWRV-UHFFFAOYSA-N
MW573.66 g/mol
LogP5.97
Rot. Bonds11

About N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 86671678) has the molecular formula C31H38F3N3O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID86671678
Molecular FormulaC31H38F3N3O4
Molecular Weight573.66 g/mol
Exact Mass573.28
IUPAC NameN-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESCCCCOc1ccc(CNC(=O)C(F)(F)F)cc1C1CCN(C(=O)c2cn(CCOC)c3c(C)cccc23)CC1
InChIInChI=1S/C31H38F3N3O4/c1-4-5-16-41-27-10-9-22(19-35-30(39)31(32,33)34)18-25(27)23-11-13-36(14-12-23)29(38)26-20-37(15-17-40-3)28-21(2)7-6-8-24(26)28/h6-10,18,20,23H,4-5,11-17,19H2,1-3H3,(H,35,39)
InChIKeyZQIRRWJKZWXWRV-UHFFFAOYSA-N
XLogP5.97
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86671639
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87326963
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-hydroxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87326875
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 46175650
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86666362
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87327330
2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 174660803
2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide
CID 86671088
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
CID 53258372
3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide
CID 173470745
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
CID 67256281

Frequently Asked Questions

What is the IUPAC name of N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 86671678) is N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is CCCCOc1ccc(CNC(=O)C(F)(F)F)cc1C1CCN(C(=O)c2cn(CCOC)c3c(C)cccc23)CC1.
What is the InChIKey of N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZQIRRWJKZWXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O4/c1-4-5-16-41-27-10-9-22(19-35-30(39)31(32,33)34)18-25(27)23-11-13-36(14-12-23)29(38)26-20-37(15-17-40-3)28-21(2)7-6-8-24(26)28/h6-10,18,20,23H,4-5,11-17,19H2,1-3H3,(H,35,39).
What are the key properties of N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 573.66 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86671678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).