2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide

C31H28ClF3N4O3 — CID 25205978

IUPAC2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C31H28ClF3N4O3/c1-3-39(4-2)30(41)24-11-9-20(17-26(24)32)19-10-12-28(42-31(33,34)35)25(16-19)29(40)38-22(13-14-36)15-21-18-37-27-8-6-5-7-23(21)27/h5-12,16-18,22,37H,3-4,13,15H2,1-2H3,(H,38,40)
InChIKeyCAZVWSUJQJLQKC-UHFFFAOYSA-N
MW597.04 g/mol
LogP7.12
Rot. Bonds10

About 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide

2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide (PubChem CID 25205978) has the molecular formula C31H28ClF3N4O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide
PubChem CID25205978
Molecular FormulaC31H28ClF3N4O3
Molecular Weight597.04 g/mol
Exact Mass596.18
IUPAC Name2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C31H28ClF3N4O3/c1-3-39(4-2)30(41)24-11-9-20(17-26(24)32)19-10-12-28(42-31(33,34)35)25(16-19)29(40)38-22(13-14-36)15-21-18-37-27-8-6-5-7-23(21)27/h5-12,16-18,22,37H,3-4,13,15H2,1-2H3,(H,38,40)
InChIKeyCAZVWSUJQJLQKC-UHFFFAOYSA-N
XLogP7.12
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chlorophenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205488
5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25206940
5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205147
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 25205979
2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
CID 25205661
5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71026937
5-(4-acetamidophenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030667
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
CID 89204768
4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide
CID 162554170
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
CID 71030611
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
CID 71030656
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 58831894

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide?
The IUPAC name of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide (CID 25205978) is 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide?
The InChIKey is CAZVWSUJQJLQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3/c1-3-39(4-2)30(41)24-11-9-20(17-26(24)32)19-10-12-28(42-31(33,34)35)25(16-19)29(40)38-22(13-14-36)15-21-18-37-27-8-6-5-7-23(21)27/h5-12,16-18,22,37H,3-4,13,15H2,1-2H3,(H,38,40).
What are the key properties of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide?
2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide has a molecular weight of 597.04 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide is sourced from PubChem (CID 25205978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).