N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide

C22H17Cl2F3N2O2 — CID 25254771

IUPACN-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide
SMILESCC(c1ccc(NC(=O)c2ccccc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3N2O2/c1-13(21(31,22(25,26)27)15-9-10-28-19(24)11-15)17-8-7-16(12-18(17)23)29-20(30)14-5-3-2-4-6-14/h2-13,31H,1H3,(H,29,30)
InChIKeyZGCATBZVWHJLLY-UHFFFAOYSA-N
MW469.29 g/mol
LogP6.19
Rot. Bonds5

About N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide

N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide (PubChem CID 25254771) has the molecular formula C22H17Cl2F3N2O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide
PubChem CID25254771
Molecular FormulaC22H17Cl2F3N2O2
Molecular Weight469.29 g/mol
Exact Mass468.06
IUPAC NameN-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide
SMILESCC(c1ccc(NC(=O)c2ccccc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3N2O2/c1-13(21(31,22(25,26)27)15-9-10-28-19(24)11-15)17-8-7-16(12-18(17)23)29-20(30)14-5-3-2-4-6-14/h2-13,31H,1H3,(H,29,30)
InChIKeyZGCATBZVWHJLLY-UHFFFAOYSA-N
XLogP6.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide?
The IUPAC name of N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide (CID 25254771) is N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide is CC(c1ccc(NC(=O)c2ccccc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide?
The InChIKey is ZGCATBZVWHJLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O2/c1-13(21(31,22(25,26)27)15-9-10-28-19(24)11-15)17-8-7-16(12-18(17)23)29-20(30)14-5-3-2-4-6-14/h2-13,31H,1H3,(H,29,30).
What are the key properties of N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide?
N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide has a molecular weight of 469.29 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzamide is sourced from PubChem (CID 25254771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).