3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide

C20H18F4N2O3 — CID 175881278

IUPAC3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide
SMILES[H]/N=C(\c1c(OC(F)F)cc(OCC2CC2)c(F)c1F)C(C(N)=O)c1ccccc1
InChIInChI=1S/C20H18F4N2O3/c21-16-13(28-9-10-6-7-10)8-12(29-20(23)24)15(17(16)22)18(25)14(19(26)27)11-4-2-1-3-5-11/h1-5,8,10,14,20,25H,6-7,9H2,(H2,26,27)/b25-18-
InChIKeyGOCMGRWHNVBGEI-BWAHOGKJSA-N
MW410.37 g/mol
LogP3.99
Rot. Bonds9

About 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide

3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide (PubChem CID 175881278) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide
PubChem CID175881278
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide
SMILES[H]/N=C(\c1c(OC(F)F)cc(OCC2CC2)c(F)c1F)C(C(N)=O)c1ccccc1
InChIInChI=1S/C20H18F4N2O3/c21-16-13(28-9-10-6-7-10)8-12(29-20(23)24)15(17(16)22)18(25)14(19(26)27)11-4-2-1-3-5-11/h1-5,8,10,14,20,25H,6-7,9H2,(H2,26,27)/b25-18-
InChIKeyGOCMGRWHNVBGEI-BWAHOGKJSA-N
XLogP3.99
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide?
The IUPAC name of 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide (CID 175881278) is 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide is [H]/N=C(\c1c(OC(F)F)cc(OCC2CC2)c(F)c1F)C(C(N)=O)c1ccccc1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide?
The InChIKey is GOCMGRWHNVBGEI-BWAHOGKJSA-N. The full InChI is InChI=1S/C20H18F4N2O3/c21-16-13(28-9-10-6-7-10)8-12(29-20(23)24)15(17(16)22)18(25)14(19(26)27)11-4-2-1-3-5-11/h1-5,8,10,14,20,25H,6-7,9H2,(H2,26,27)/b25-18-.
What are the key properties of 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide?
3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide has a molecular weight of 410.37 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)-6-(difluoromethoxy)-2,3-difluorophenyl]-3-imino-2-phenylpropanamide is sourced from PubChem (CID 175881278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).