N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide

C31H25F2NO2S — CID 58158774

IUPACN-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide
SMILESCC(C)c1c(-c2ccccc2)cc2cc(Oc3cccs3)ccc2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C31H25F2NO2S/c1-19(2)29-25(21-7-4-3-5-8-21)17-22-16-23(36-28-9-6-14-37-28)11-12-24(22)30(29)31(35)34-18-20-10-13-26(32)27(33)15-20/h3-17,19H,18H2,1-2H3,(H,34,35)
InChIKeyZCURBFVWPFUEBN-UHFFFAOYSA-N
MW513.61 g/mol
LogP8.69
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide

N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide (PubChem CID 58158774) has the molecular formula C31H25F2NO2S and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide
PubChem CID58158774
Molecular FormulaC31H25F2NO2S
Molecular Weight513.61 g/mol
Exact Mass513.16
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide
SMILESCC(C)c1c(-c2ccccc2)cc2cc(Oc3cccs3)ccc2c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C31H25F2NO2S/c1-19(2)29-25(21-7-4-3-5-8-21)17-22-16-23(36-28-9-6-14-37-28)11-12-24(22)30(29)31(35)34-18-20-10-13-26(32)27(33)15-20/h3-17,19H,18H2,1-2H3,(H,34,35)
InChIKeyZCURBFVWPFUEBN-UHFFFAOYSA-N
XLogP8.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide (CID 58158774) is N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide is CC(C)c1c(-c2ccccc2)cc2cc(Oc3cccs3)ccc2c1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide?
The InChIKey is ZCURBFVWPFUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2NO2S/c1-19(2)29-25(21-7-4-3-5-8-21)17-22-16-23(36-28-9-6-14-37-28)11-12-24(22)30(29)31(35)34-18-20-10-13-26(32)27(33)15-20/h3-17,19H,18H2,1-2H3,(H,34,35).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide?
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-propan-2-yl-6-thiophen-2-yloxynaphthalene-1-carboxamide is sourced from PubChem (CID 58158774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).