4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide

C30H27F3N4O3S — CID 157048436

IUPAC4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(-c3cc4c(NC5CCS(=O)(=O)CC5)cccc4n3CC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F3N4O3S/c31-30(32,33)19-37-27-3-1-2-26(36-24-12-14-41(39,40)15-13-24)25(27)16-28(37)22-8-6-21(7-9-22)18-35-29(38)23-10-4-20(17-34)5-11-23/h1-11,16,24,36H,12-15,18-19H2,(H,35,38)
InChIKeyFIGAIKYMGVAUAF-UHFFFAOYSA-N
MW580.63 g/mol
LogP5.66
Rot. Bonds7

About 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide

4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide (PubChem CID 157048436) has the molecular formula C30H27F3N4O3S and a molecular weight of 580.63 g/mol. Its IUPAC name is 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
PubChem CID157048436
Molecular FormulaC30H27F3N4O3S
Molecular Weight580.63 g/mol
Exact Mass580.18
IUPAC Name4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(-c3cc4c(NC5CCS(=O)(=O)CC5)cccc4n3CC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F3N4O3S/c31-30(32,33)19-37-27-3-1-2-26(36-24-12-14-41(39,40)15-13-24)25(27)16-28(37)22-8-6-21(7-9-22)18-35-29(38)23-10-4-20(17-34)5-11-23/h1-11,16,24,36H,12-15,18-19H2,(H,35,38)
InChIKeyFIGAIKYMGVAUAF-UHFFFAOYSA-N
XLogP5.66
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
CID 175992945
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate
CID 157047838
N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048389
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide
CID 157047738
2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
CID 130338226
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 170381130
N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
CID 170381118
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
CID 130338411
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130338413
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide (CID 157048436) is 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide is N#Cc1ccc(C(=O)NCc2ccc(-c3cc4c(NC5CCS(=O)(=O)CC5)cccc4n3CC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide?
The InChIKey is FIGAIKYMGVAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3S/c31-30(32,33)19-37-27-3-1-2-26(36-24-12-14-41(39,40)15-13-24)25(27)16-28(37)22-8-6-21(7-9-22)18-35-29(38)23-10-4-20(17-34)5-11-23/h1-11,16,24,36H,12-15,18-19H2,(H,35,38).
What are the key properties of 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide?
4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide has a molecular weight of 580.63 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 157048436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).