3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide

C19H22Cl2F2N2O2 — CID 170330485

IUPAC3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide
SMILESNC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C19H22Cl2F2N2O2/c20-11-7-12(26)15(22)13(14(11)21)16(25-17(27)9-5-10(24)6-9)18-1-3-19(23,8-18)4-2-18/h7,9-10,16,26H,1-6,8,24H2,(H,25,27)/t9?,10?,16-,18?,19?/m1/s1
InChIKeyXDFIWOHMNLBYLM-LTJCSQHLSA-N
MW419.30 g/mol
LogP4.41
Rot. Bonds4

About 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide

3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide (PubChem CID 170330485) has the molecular formula C19H22Cl2F2N2O2 and a molecular weight of 419.30 g/mol. Its IUPAC name is 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide
PubChem CID170330485
Molecular FormulaC19H22Cl2F2N2O2
Molecular Weight419.30 g/mol
Exact Mass418.10
IUPAC Name3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide
SMILESNC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C19H22Cl2F2N2O2/c20-11-7-12(26)15(22)13(14(11)21)16(25-17(27)9-5-10(24)6-9)18-1-3-19(23,8-18)4-2-18/h7,9-10,16,26H,1-6,8,24H2,(H,25,27)/t9?,10?,16-,18?,19?/m1/s1
InChIKeyXDFIWOHMNLBYLM-LTJCSQHLSA-N
XLogP4.41
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.41
H-Bond Donors ≤ 53
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-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide (CID 170330485) is 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide is NC1CC(C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is XDFIWOHMNLBYLM-LTJCSQHLSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O2/c20-11-7-12(26)15(22)13(14(11)21)16(25-17(27)9-5-10(24)6-9)18-1-3-19(23,8-18)4-2-18/h7,9-10,16,26H,1-6,8,24H2,(H,25,27)/t9?,10?,16-,18?,19?/m1/s1.
What are the key properties of 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide?
3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 419.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170330485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).