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

C25H22Cl2F2N2O4 — CID 90192446

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C25H22Cl2F2N2O4/c26-19-11-31-12-20(27)18(19)10-22(34-24(32)15-3-6-17(30)7-4-15)16-5-8-21(35-25(28)29)23(9-16)33-13-14-1-2-14/h3-9,11-12,14,22,25H,1-2,10,13,30H2/t22-/m0/s1
InChIKeyHZGNOGUNUWOEJB-QFIPXVFZSA-N
MW523.36 g/mol
LogP6.50
Rot. Bonds10

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate (PubChem CID 90192446) has the molecular formula C25H22Cl2F2N2O4 and a molecular weight of 523.36 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
PubChem CID90192446
Molecular FormulaC25H22Cl2F2N2O4
Molecular Weight523.36 g/mol
Exact Mass522.09
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C25H22Cl2F2N2O4/c26-19-11-31-12-20(27)18(19)10-22(34-24(32)15-3-6-17(30)7-4-15)16-5-8-21(35-25(28)29)23(9-16)33-13-14-1-2-14/h3-9,11-12,14,22,25H,1-2,10,13,30H2/t22-/m0/s1
InChIKeyHZGNOGUNUWOEJB-QFIPXVFZSA-N
XLogP6.50
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
[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
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
CID 90194526
[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
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
[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-(ethenylsulfonylamino)-4-methoxybenzoate
CID 175014809
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 59443762

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate (CID 90192446) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate is Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate?
The InChIKey is HZGNOGUNUWOEJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4/c26-19-11-31-12-20(27)18(19)10-22(34-24(32)15-3-6-17(30)7-4-15)16-5-8-21(35-25(28)29)23(9-16)33-13-14-1-2-14/h3-9,11-12,14,22,25H,1-2,10,13,30H2/t22-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate has a molecular weight of 523.36 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-aminobenzoate is sourced from PubChem (CID 90192446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).