2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C22H21ClF3NO — CID 15449197

IUPAC2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H21ClF3NO/c1-20(2,16-6-4-3-5-7-16)27-19-11-10-17(23)14-18(19)21(28,22(24,25)26)13-12-15-8-9-15/h3-7,10-11,14-15,27-28H,8-9H2,1-2H3
InChIKeyUOUCZPVIGVTPEK-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.85
Rot. Bonds4

About 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 15449197) has the molecular formula C22H21ClF3NO and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID15449197
Molecular FormulaC22H21ClF3NO
Molecular Weight407.86 g/mol
Exact Mass407.13
IUPAC Name2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H21ClF3NO/c1-20(2,16-6-4-3-5-7-16)27-19-11-10-17(23)14-18(19)21(28,22(24,25)26)13-12-15-8-9-15/h3-7,10-11,14-15,27-28H,8-9H2,1-2H3
InChIKeyUOUCZPVIGVTPEK-UHFFFAOYSA-N
XLogP5.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 15449197) is 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CC(C)(Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is UOUCZPVIGVTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO/c1-20(2,16-6-4-3-5-7-16)27-19-11-10-17(23)14-18(19)21(28,22(24,25)26)13-12-15-8-9-15/h3-7,10-11,14-15,27-28H,8-9H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 407.86 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 15449197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).