3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide

C20H15F4N3O2 — CID 89330752

IUPAC3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide
SMILESNc1cc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)ccc1O
InChIInChI=1S/C20H15F4N3O2/c21-14-2-1-9-26-18(14)17(11-3-6-13(7-4-11)20(22,23)24)27-19(29)12-5-8-16(28)15(25)10-12/h1-10,17,28H,25H2,(H,27,29)/t17-/m0/s1
InChIKeyBLHGGZMJLIJKKP-KRWDZBQOSA-N
MW405.35 g/mol
LogP4.05
Rot. Bonds4

About 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide

3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide (PubChem CID 89330752) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide
PubChem CID89330752
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC Name3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide
SMILESNc1cc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)ccc1O
InChIInChI=1S/C20H15F4N3O2/c21-14-2-1-9-26-18(14)17(11-3-6-13(7-4-11)20(22,23)24)27-19(29)12-5-8-16(28)15(25)10-12/h1-10,17,28H,25H2,(H,27,29)/t17-/m0/s1
InChIKeyBLHGGZMJLIJKKP-KRWDZBQOSA-N
XLogP4.05
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide?
The IUPAC name of 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide (CID 89330752) is 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide?
The canonical SMILES for 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide is Nc1cc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2F)ccc1O.
What is the InChIKey of 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide?
The InChIKey is BLHGGZMJLIJKKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15F4N3O2/c21-14-2-1-9-26-18(14)17(11-3-6-13(7-4-11)20(22,23)24)27-19(29)12-5-8-16(28)15(25)10-12/h1-10,17,28H,25H2,(H,27,29)/t17-/m0/s1.
What are the key properties of 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide?
3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide has a molecular weight of 405.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxybenzamide is sourced from PubChem (CID 89330752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).