3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide

C19H15Cl3F6N2O2 — CID 125497346

IUPAC3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H15Cl3F6N2O2/c20-13-5-11(6-14(21)16(13)22)17(32,19(26,27)28)9-30-12-3-1-10(2-4-12)8-29-15(31)7-18(23,24)25/h1-6,30,32H,7-9H2,(H,29,31)/t17-/m1/s1
InChIKeyHWCFYKHNETVSMN-QGZVFWFLSA-N
MW523.69 g/mol
LogP6.08
Rot. Bonds7

About 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide

3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide (PubChem CID 125497346) has the molecular formula C19H15Cl3F6N2O2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
PubChem CID125497346
Molecular FormulaC19H15Cl3F6N2O2
Molecular Weight523.69 g/mol
Exact Mass522.01
IUPAC Name3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H15Cl3F6N2O2/c20-13-5-11(6-14(21)16(13)22)17(32,19(26,27)28)9-30-12-3-1-10(2-4-12)8-29-15(31)7-18(23,24)25/h1-6,30,32H,7-9H2,(H,29,31)/t17-/m1/s1
InChIKeyHWCFYKHNETVSMN-QGZVFWFLSA-N
XLogP6.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide (CID 125497346) is 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide is O=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?
The InChIKey is HWCFYKHNETVSMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15Cl3F6N2O2/c20-13-5-11(6-14(21)16(13)22)17(32,19(26,27)28)9-30-12-3-1-10(2-4-12)8-29-15(31)7-18(23,24)25/h1-6,30,32H,7-9H2,(H,29,31)/t17-/m1/s1.
What are the key properties of 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide?
3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide has a molecular weight of 523.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide is sourced from PubChem (CID 125497346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).