[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate

C30H27ClF4N2O4 — CID 58787656

IUPAC[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CN3CCCCC3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-22(31)16-24(26)29(32)23-11-9-21(30(33,34)35)15-25(23)37(28(29)39)18-41-27(38)20-7-5-19(6-8-20)17-36-13-3-2-4-14-36/h5-12,15-16H,2-4,13-14,17-18H2,1H3/t29-/m0/s1
InChIKeyZZHWYEYQUVGHLC-LJAQVGFWSA-N
MW591.00 g/mol
LogP6.73
Rot. Bonds7

About [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate

[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate (PubChem CID 58787656) has the molecular formula C30H27ClF4N2O4 and a molecular weight of 591.00 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate
PubChem CID58787656
Molecular FormulaC30H27ClF4N2O4
Molecular Weight591.00 g/mol
Exact Mass590.16
IUPAC Name[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CN3CCCCC3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-22(31)16-24(26)29(32)23-11-9-21(30(33,34)35)15-25(23)37(28(29)39)18-41-27(38)20-7-5-19(6-8-20)17-36-13-3-2-4-14-36/h5-12,15-16H,2-4,13-14,17-18H2,1H3/t29-/m0/s1
InChIKeyZZHWYEYQUVGHLC-LJAQVGFWSA-N
XLogP6.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate with MolForge

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Related Compounds

Bms 204352
CID 214350
Maxipost
CID 656757
3-(5-Chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indolin-2-one
CID 9885204
4-[[1-[(5-Chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
CID 118738071
4-[[1-[(5-Chloro-2-methoxyphenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]benzoic acid
CID 118738106
2-[4-[[1-[(5-Chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
CID 118738125
4-[[1'-[(5-Chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid
CID 118738194
1-Benzyl-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)indol-2-one
CID 163364707
tert-butyl 3-(5-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate
CID 11201550
tert-butyl (3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11385629
Tert-butyl 3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 72817408
Tetrabutylammonium (s)-(3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indolin-1-yl)methyl hydrogenphosphate
CID 129847629

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate?
The IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate (CID 58787656) is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate.
What is the SMILES notation for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate?
The canonical SMILES for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate is COc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CN3CCCCC3)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate?
The InChIKey is ZZHWYEYQUVGHLC-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-22(31)16-24(26)29(32)23-11-9-21(30(33,34)35)15-25(23)37(28(29)39)18-41-27(38)20-7-5-19(6-8-20)17-36-13-3-2-4-14-36/h5-12,15-16H,2-4,13-14,17-18H2,1H3/t29-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate?
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate has a molecular weight of 591.00 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate is sourced from PubChem (CID 58787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).