[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate

C35H37Cl2F2N3O6 — CID 90194526

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
SMILESCN1CCN(C(=O)c2ccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1
InChIInChI=1S/C35H37Cl2F2N3O6/c1-41-10-12-42(13-11-41)33(43)25-8-6-24(15-31(25)45-19-21-2-3-21)34(44)47-30(16-26-27(36)17-40-18-28(26)37)23-7-9-29(48-35(38)39)32(14-23)46-20-22-4-5-22/h6-9,14-15,17-18,21-22,30,35H,2-5,10-13,16,19-20H2,1H3/t30-/m0/s1
InChIKeyBMCZHRPJLCAADK-PMERELPUSA-N
MW704.60 g/mol
LogP7.10
Rot. Bonds14

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate (PubChem CID 90194526) has the molecular formula C35H37Cl2F2N3O6 and a molecular weight of 704.60 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
PubChem CID90194526
Molecular FormulaC35H37Cl2F2N3O6
Molecular Weight704.60 g/mol
Exact Mass703.20
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
SMILESCN1CCN(C(=O)c2ccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1
InChIInChI=1S/C35H37Cl2F2N3O6/c1-41-10-12-42(13-11-41)33(43)25-8-6-24(15-31(25)45-19-21-2-3-21)34(44)47-30(16-26-27(36)17-40-18-28(26)37)23-7-9-29(48-35(38)39)32(14-23)46-20-22-4-5-22/h6-9,14-15,17-18,21-22,30,35H,2-5,10-13,16,19-20H2,1H3/t30-/m0/s1
InChIKeyBMCZHRPJLCAADK-PMERELPUSA-N
XLogP7.10
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.60
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate with MolForge

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Related Compounds

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 90186849
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
CID 90187407
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 6-(dimethylamino)naphthalene-2-carboxylate
CID 67494946
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate
CID 90194523
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate
CID 175013325
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638719
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
CID 90194481
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate
CID 175012357

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate (CID 90194526) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate is CN1CCN(C(=O)c2ccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate?
The InChIKey is BMCZHRPJLCAADK-PMERELPUSA-N. The full InChI is InChI=1S/C35H37Cl2F2N3O6/c1-41-10-12-42(13-11-41)33(43)25-8-6-24(15-31(25)45-19-21-2-3-21)34(44)47-30(16-26-27(36)17-40-18-28(26)37)23-7-9-29(48-35(38)39)32(14-23)46-20-22-4-5-22/h6-9,14-15,17-18,21-22,30,35H,2-5,10-13,16,19-20H2,1H3/t30-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate has a molecular weight of 704.60 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate is sourced from PubChem (CID 90194526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).