[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid

C22H20F2N2O3 — CID 66616632

IUPAC[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(CNCc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H20F2N2O3/c23-18-3-1-15(2-4-18)12-25-13-16-9-17(14-26-22(27)28)11-21(10-16)29-20-7-5-19(24)6-8-20/h1-11,25-26H,12-14H2,(H,27,28)
InChIKeyKYNZCVGKMUORPX-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.81
Rot. Bonds8

About [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid

[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid (PubChem CID 66616632) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid
PubChem CID66616632
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(CNCc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H20F2N2O3/c23-18-3-1-15(2-4-18)12-25-13-16-9-17(14-26-22(27)28)11-21(10-16)29-20-7-5-19(24)6-8-20/h1-11,25-26H,12-14H2,(H,27,28)
InChIKeyKYNZCVGKMUORPX-UHFFFAOYSA-N
XLogP4.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-fluorophenoxy)-5-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl formate
CID 58531423
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(methylamino)acetamide
CID 61260109
(E)-N-[[4-(4-fluorophenoxy)phenyl]methyl]but-2-enamide
CID 78915403
N-[[4-(4-fluorophenoxy)phenyl]methyl]oxirane-2-carboxamide
CID 154880178
N-[2-[[4-(4-fluorophenoxy)phenyl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 25403563
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 71919015
N-[[3-(4-ethylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533297
N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26999138
[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid
CID 69086319
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methoxypiperidine-4-carboxamide
CID 119696231
N-[2-[[4-(4-fluorophenoxy)phenyl]methylamino]-2-oxoethyl]-4-methylbenzamide
CID 24553132
(4-fluorophenyl) N-[(4-phenylphenyl)methyl]carbamate
CID 68577471

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid (CID 66616632) is [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid is O=C(O)NCc1cc(CNCc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1.
What is the InChIKey of [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid?
The InChIKey is KYNZCVGKMUORPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-18-3-1-15(2-4-18)12-25-13-16-9-17(14-26-22(27)28)11-21(10-16)29-20-7-5-19(24)6-8-20/h1-11,25-26H,12-14H2,(H,27,28).
What are the key properties of [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid?
[3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid has a molecular weight of 398.41 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenoxy)-5-[[(4-fluorophenyl)methylamino]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 66616632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).