(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide

C25H22F3N3O2 — CID 168986808

IUPAC(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide
SMILESC=C=C[C@@H](C#N)CCC(=O)Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C25H22F3N3O2/c1-2-3-17(13-29)7-11-24(32)31-23-14-30-22-10-6-19(12-21(22)23)16-33-15-18-4-8-20(9-5-18)25(26,27)28/h3-6,8-10,12,14,17,30H,1,7,11,15-16H2,(H,31,32)/t17-/m1/s1
InChIKeyVDSJJCJUOVQBAC-QGZVFWFLSA-N
MW453.46 g/mol
LogP6.10
Rot. Bonds9

About (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide

(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide (PubChem CID 168986808) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide.

Molecular Properties

Compound Name(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide
PubChem CID168986808
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide
SMILESC=C=C[C@@H](C#N)CCC(=O)Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C25H22F3N3O2/c1-2-3-17(13-29)7-11-24(32)31-23-14-30-22-10-6-19(12-21(22)23)16-33-15-18-4-8-20(9-5-18)25(26,27)28/h3-6,8-10,12,14,17,30H,1,7,11,15-16H2,(H,31,32)/t17-/m1/s1
InChIKeyVDSJJCJUOVQBAC-QGZVFWFLSA-N
XLogP6.10
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
CID 170059439
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide
CID 167467986
3,3-difluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167468164
3-fluoro-N-[5-[(4-methylphenyl)methoxymethyl]-1H-indol-3-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 170094940
1-(2,2-difluoroethyl)-3-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167467668
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-1,3-thiazole-5-carboxamide
CID 168986863
N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclobutanecarboxamide
CID 167467692
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]spiro[2.3]hexane-2-carboxamide
CID 168986710
(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
CID 170059461
N-[5-[[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxymethyl]-1H-indol-3-yl]acetamide
CID 167468036

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide?
The IUPAC name of (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide (CID 168986808) is (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide.
What is the SMILES notation for (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide?
The canonical SMILES for (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide is C=C=C[C@@H](C#N)CCC(=O)Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide?
The InChIKey is VDSJJCJUOVQBAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-2-3-17(13-29)7-11-24(32)31-23-14-30-22-10-6-19(12-21(22)23)16-33-15-18-4-8-20(9-5-18)25(26,27)28/h3-6,8-10,12,14,17,30H,1,7,11,15-16H2,(H,31,32)/t17-/m1/s1.
What are the key properties of (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide?
(4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide has a molecular weight of 453.46 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyano-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]hepta-5,6-dienamide is sourced from PubChem (CID 168986808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).