[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid

C20H22Cl2F2N2O4 — CID 170330238

IUPAC[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C20H22Cl2F2N2O4/c21-11-7-12(27)15(23)13(14(11)22)16(19-1-3-20(24,8-19)4-2-19)26-17(28)9-5-10(6-9)25-18(29)30/h7,9-10,16,25,27H,1-6,8H2,(H,26,28)(H,29,30)/t9?,10?,16-,19?,20?/m1/s1
InChIKeyWOSIMDMCYJZSDI-MGSREKRBSA-N
MW463.31 g/mol
LogP4.71
Rot. Bonds5

About [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid

[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid (PubChem CID 170330238) has the molecular formula C20H22Cl2F2N2O4 and a molecular weight of 463.31 g/mol. Its IUPAC name is [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid
PubChem CID170330238
Molecular FormulaC20H22Cl2F2N2O4
Molecular Weight463.31 g/mol
Exact Mass462.09
IUPAC Name[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C20H22Cl2F2N2O4/c21-11-7-12(27)15(23)13(14(11)22)16(19-1-3-20(24,8-19)4-2-19)26-17(28)9-5-10(6-9)25-18(29)30/h7,9-10,16,25,27H,1-6,8H2,(H,26,28)(H,29,30)/t9?,10?,16-,19?,20?/m1/s1
InChIKeyWOSIMDMCYJZSDI-MGSREKRBSA-N
XLogP4.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid?
The IUPAC name of [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid (CID 170330238) is [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid is O=C(O)NC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid?
The InChIKey is WOSIMDMCYJZSDI-MGSREKRBSA-N. The full InChI is InChI=1S/C20H22Cl2F2N2O4/c21-11-7-12(27)15(23)13(14(11)22)16(19-1-3-20(24,8-19)4-2-19)26-17(28)9-5-10(6-9)25-18(29)30/h7,9-10,16,25,27H,1-6,8H2,(H,26,28)(H,29,30)/t9?,10?,16-,19?,20?/m1/s1.
What are the key properties of [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid?
[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid has a molecular weight of 463.31 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 170330238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).