[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride

C21H24Cl2F2N2O3 — CID 131741260

IUPAC[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)NCC3CC3)c2)c1F.Cl
InChIInChI=1S/C21H23ClF2N2O3.ClH/c1-2-18(25)15-6-7-16(22)20(19(15)24)29-14-5-8-17(23)13(9-14)11-28-21(27)26-10-12-3-4-12;/h5-9,12,18H,2-4,10-11,25H2,1H3,(H,26,27);1H/t18-;/m1./s1
InChIKeyFXOABGGHFAQTJS-GMUIIQOCSA-N
MW461.34 g/mol
LogP5.88
Rot. Bonds8

About [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride

[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride (PubChem CID 131741260) has the molecular formula C21H24Cl2F2N2O3 and a molecular weight of 461.34 g/mol. Its IUPAC name is [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
PubChem CID131741260
Molecular FormulaC21H24Cl2F2N2O3
Molecular Weight461.34 g/mol
Exact Mass460.11
IUPAC Name[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)NCC3CC3)c2)c1F.Cl
InChIInChI=1S/C21H23ClF2N2O3.ClH/c1-2-18(25)15-6-7-16(22)20(19(15)24)29-14-5-8-17(23)13(9-14)11-28-21(27)26-10-12-3-4-12;/h5-9,12,18H,2-4,10-11,25H2,1H3,(H,26,27);1H/t18-;/m1./s1
InChIKeyFXOABGGHFAQTJS-GMUIIQOCSA-N
XLogP5.88
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride?
The IUPAC name of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride (CID 131741260) is [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride.
What is the SMILES notation for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride?
The canonical SMILES for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride is CC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)NCC3CC3)c2)c1F.Cl.
What is the InChIKey of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride?
The InChIKey is FXOABGGHFAQTJS-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H23ClF2N2O3.ClH/c1-2-18(25)15-6-7-16(22)20(19(15)24)29-14-5-8-17(23)13(9-14)11-28-21(27)26-10-12-3-4-12;/h5-9,12,18H,2-4,10-11,25H2,1H3,(H,26,27);1H/t18-;/m1./s1.
What are the key properties of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride?
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride has a molecular weight of 461.34 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride is sourced from PubChem (CID 131741260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).