methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate

C26H25Cl2F3N2O3 — CID 172849979

IUPACmethyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-14-10-18(26(29,30)31)11-19-15(2)12-33(23(14)19)24(34)21-20(27)5-4-17(22(21)28)13-32-8-6-16(7-9-32)25(35)36-3/h4-5,10-12,16H,6-9,13H2,1-3H3
InChIKeyXXYIPYLHCSGPAK-UHFFFAOYSA-N
MW541.40 g/mol
LogP6.66
Rot. Bonds4

About methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 172849979) has the molecular formula C26H25Cl2F3N2O3 and a molecular weight of 541.40 g/mol. Its IUPAC name is methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID172849979
Molecular FormulaC26H25Cl2F3N2O3
Molecular Weight541.40 g/mol
Exact Mass540.12
IUPAC Namemethyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-14-10-18(26(29,30)31)11-19-15(2)12-33(23(14)19)24(34)21-20(27)5-4-17(22(21)28)13-32-8-6-16(7-9-32)25(35)36-3/h4-5,10-12,16H,6-9,13H2,1-3H3
InChIKeyXXYIPYLHCSGPAK-UHFFFAOYSA-N
XLogP6.66
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate (CID 172849979) is methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.
What is the InChIKey of methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is XXYIPYLHCSGPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O3/c1-14-10-18(26(29,30)31)11-19-15(2)12-33(23(14)19)24(34)21-20(27)5-4-17(22(21)28)13-32-8-6-16(7-9-32)25(35)36-3/h4-5,10-12,16H,6-9,13H2,1-3H3.
What are the key properties of methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 541.40 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 172849979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).