ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

C27H34Cl2FNO3 — CID 144850326

IUPACethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCC.COC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C)CC2)cc1F
InChIInChI=1S/C25H28Cl2FNO3.C2H6/c1-15-18(9-19(26)10-22(15)27)13-29-7-5-16(6-8-29)14-32-24-12-23(28)21(25(30)31-2)11-20(24)17-3-4-17;1-2/h9-12,16-17H,3-8,13-14H2,1-2H3;1-2H3
InChIKeyKSMKCQNHDURZDE-UHFFFAOYSA-N
MW510.48 g/mol
LogP7.42
Rot. Bonds7

About ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (PubChem CID 144850326) has the molecular formula C27H34Cl2FNO3 and a molecular weight of 510.48 g/mol. Its IUPAC name is ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nameethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
PubChem CID144850326
Molecular FormulaC27H34Cl2FNO3
Molecular Weight510.48 g/mol
Exact Mass509.19
IUPAC Nameethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCC.COC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C)CC2)cc1F
InChIInChI=1S/C25H28Cl2FNO3.C2H6/c1-15-18(9-19(26)10-22(15)27)13-29-7-5-16(6-8-29)14-32-24-12-23(28)21(25(30)31-2)11-20(24)17-3-4-17;1-2/h9-12,16-17H,3-8,13-14H2,1-2H3;1-2H3
InChIKeyKSMKCQNHDURZDE-UHFFFAOYSA-N
XLogP7.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate
CID 118111194
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330
1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850460
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (CID 144850326) is ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is CC.COC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C)CC2)cc1F.
What is the InChIKey of ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The InChIKey is KSMKCQNHDURZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FNO3.C2H6/c1-15-18(9-19(26)10-22(15)27)13-29-7-5-16(6-8-29)14-32-24-12-23(28)21(25(30)31-2)11-20(24)17-3-4-17;1-2/h9-12,16-17H,3-8,13-14H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate has a molecular weight of 510.48 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 ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 144850326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).