4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one

C27H27Cl2F3N2O3 — CID 160979594

IUPAC4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESCC(=O)CCC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C27H27Cl2F3N2O3/c1-16-13-20(37-27(30,31)32)14-19-9-12-34(25(16)19)15-22-23(28)6-5-21(24(22)29)26(36)33-10-7-18(8-11-33)4-3-17(2)35/h5-6,9,12-14,18H,3-4,7-8,10-11,15H2,1-2H3
InChIKeyMXJQMMJYVITWGD-UHFFFAOYSA-N
MW555.42 g/mol
LogP7.42
Rot. Bonds7

About 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one

4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one (PubChem CID 160979594) has the molecular formula C27H27Cl2F3N2O3 and a molecular weight of 555.42 g/mol. Its IUPAC name is 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
PubChem CID160979594
Molecular FormulaC27H27Cl2F3N2O3
Molecular Weight555.42 g/mol
Exact Mass554.14
IUPAC Name4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESCC(=O)CCC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C27H27Cl2F3N2O3/c1-16-13-20(37-27(30,31)32)14-19-9-12-34(25(16)19)15-22-23(28)6-5-21(24(22)29)26(36)33-10-7-18(8-11-33)4-3-17(2)35/h5-6,9,12-14,18H,3-4,7-8,10-11,15H2,1-2H3
InChIKeyMXJQMMJYVITWGD-UHFFFAOYSA-N
XLogP7.42
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 160979593
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
methyl 2-[1-[1-[2,4-dichloro-3-[[5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]ethenyl]piperidin-4-yl]acetate
CID 145206537
1-[2,4-dichloro-3-[[5-(difluoromethoxy)-7-methylindol-1-yl]methyl]phenyl]ethanone
CID 146494034
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 146493865
2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid
CID 146494096
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
1-[1-[1-[2-chloro-3-[(5-cyclopropyl-7-fluoroindol-1-yl)methyl]-4-methylphenyl]ethenyl]piperidin-4-yl]propan-2-one
CID 163869218
1-[1-[2,4-dichloro-3-(5-cyclopropyl-7-fluoroindole-1-carbonyl)benzoyl]piperidin-4-yl]propan-2-one
CID 159035441
2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 163679362

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The IUPAC name of 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one (CID 160979594) is 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one.
What is the SMILES notation for 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The canonical SMILES for 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one is CC(=O)CCC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(OC(F)(F)F)cc(C)c43)c2Cl)CC1.
What is the InChIKey of 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
The InChIKey is MXJQMMJYVITWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F3N2O3/c1-16-13-20(37-27(30,31)32)14-19-9-12-34(25(16)19)15-22-23(28)6-5-21(24(22)29)26(36)33-10-7-18(8-11-33)4-3-17(2)35/h5-6,9,12-14,18H,3-4,7-8,10-11,15H2,1-2H3.
What are the key properties of 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one?
4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one has a molecular weight of 555.42 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one is sourced from PubChem (CID 160979594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).