2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H32F4N4O2 — CID 5122048

IUPAC2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H32F4N4O2/c1-2-3-16-39(30(41)37-26-8-6-7-24(18-26)31(33,34)35)21-29(40)38(20-22-11-13-25(32)14-12-22)17-15-23-19-36-28-10-5-4-9-27(23)28/h4-14,18-19,36H,2-3,15-17,20-21H2,1H3,(H,37,41)
InChIKeyZHTGGJBZZTWSHV-UHFFFAOYSA-N
MW568.62 g/mol
LogP7.23
Rot. Bonds11

About 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 5122048) has the molecular formula C31H32F4N4O2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID5122048
Molecular FormulaC31H32F4N4O2
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H32F4N4O2/c1-2-3-16-39(30(41)37-26-8-6-7-24(18-26)31(33,34)35)21-29(40)38(20-22-11-13-25(32)14-12-22)17-15-23-19-36-28-10-5-4-9-27(23)28/h4-14,18-19,36H,2-3,15-17,20-21H2,1H3,(H,37,41)
InChIKeyZHTGGJBZZTWSHV-UHFFFAOYSA-N
XLogP7.23
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl(phenylcarbamoyl)amino]acetamide
CID 4122876
2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3285837
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4275742
2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4620293
2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5003466
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4066825
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42770613
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 5122048) is 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is ZHTGGJBZZTWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O2/c1-2-3-16-39(30(41)37-26-8-6-7-24(18-26)31(33,34)35)21-29(40)38(20-22-11-13-25(32)14-12-22)17-15-23-19-36-28-10-5-4-9-27(23)28/h4-14,18-19,36H,2-3,15-17,20-21H2,1H3,(H,37,41).
What are the key properties of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 568.62 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 5122048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).