methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate

C27H29Cl2FN2O3 — CID 145194281

IUPACmethyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCCC2CCN(C(CC#N)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-34-27(33)23-15-22(18-2-3-18)26(16-24(23)30)35-11-7-17-5-9-32(10-6-17)25(4-8-31)19-12-20(28)14-21(29)13-19/h12-18,25H,2-7,9-11H2,1H3
InChIKeyDUZUHDIFADCSKC-UHFFFAOYSA-N
MW519.44 g/mol
LogP6.93
Rot. Bonds9

About methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate

methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 145194281) has the molecular formula C27H29Cl2FN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate
PubChem CID145194281
Molecular FormulaC27H29Cl2FN2O3
Molecular Weight519.44 g/mol
Exact Mass518.15
IUPAC Namemethyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCCC2CCN(C(CC#N)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-34-27(33)23-15-22(18-2-3-18)26(16-24(23)30)35-11-7-17-5-9-32(10-6-17)25(4-8-31)19-12-20(28)14-21(29)13-19/h12-18,25H,2-7,9-11H2,1H3
InChIKeyDUZUHDIFADCSKC-UHFFFAOYSA-N
XLogP6.93
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-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-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110701
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850421
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
[4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
CID 144996352
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
(2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid
CID 118648834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate (CID 145194281) is methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(OCCC2CCN(C(CC#N)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is DUZUHDIFADCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN2O3/c1-34-27(33)23-15-22(18-2-3-18)26(16-24(23)30)35-11-7-17-5-9-32(10-6-17)25(4-8-31)19-12-20(28)14-21(29)13-19/h12-18,25H,2-7,9-11H2,1H3.
What are the key properties of methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate?
methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 519.44 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 145194281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).