(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C21H19ClF3NO2 — CID 45108259

IUPAC(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NO2/c1-28-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(27,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26-27H,2-3,13H2,1H3/t20-/m1/s1
InChIKeyBXJWOBQJYQHISM-HXUWFJFHSA-N
MW409.84 g/mol
LogP5.12
Rot. Bonds5

About (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 45108259) has the molecular formula C21H19ClF3NO2 and a molecular weight of 409.84 g/mol. Its IUPAC name is (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID45108259
Molecular FormulaC21H19ClF3NO2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NO2/c1-28-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(27,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26-27H,2-3,13H2,1H3/t20-/m1/s1
InChIKeyBXJWOBQJYQHISM-HXUWFJFHSA-N
XLogP5.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 45108259) is (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is COc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is BXJWOBQJYQHISM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19ClF3NO2/c1-28-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(27,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26-27H,2-3,13H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
(2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 409.84 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 45108259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).