3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol

C22H18ClF4N3O — CID 143372078

IUPAC3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
SMILESC=C/C(=C\C(=C)Cl)NCC(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H18ClF4N3O/c1-3-18(10-14(2)23)28-13-21(31,22(25,26)27)16-4-9-20-15(11-16)12-29-30(20)19-7-5-17(24)6-8-19/h3-12,28,31H,1-2,13H2/b18-10+
InChIKeyQWCOQHPLHRQOSR-VCHYOVAHSA-N
MW451.85 g/mol
LogP5.33
Rot. Bonds7

About 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol

3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol (PubChem CID 143372078) has the molecular formula C22H18ClF4N3O and a molecular weight of 451.85 g/mol. Its IUPAC name is 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
PubChem CID143372078
Molecular FormulaC22H18ClF4N3O
Molecular Weight451.85 g/mol
Exact Mass451.11
IUPAC Name3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
SMILESC=C/C(=C\C(=C)Cl)NCC(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H18ClF4N3O/c1-3-18(10-14(2)23)28-13-21(31,22(25,26)27)16-4-9-20-15(11-16)12-29-30(20)19-7-5-17(24)6-8-19/h3-12,28,31H,1-2,13H2/b18-10+
InChIKeyQWCOQHPLHRQOSR-VCHYOVAHSA-N
XLogP5.33
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol?
The IUPAC name of 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol (CID 143372078) is 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol.
What is the SMILES notation for 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol?
The canonical SMILES for 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol is C=C/C(=C\C(=C)Cl)NCC(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol?
The InChIKey is QWCOQHPLHRQOSR-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H18ClF4N3O/c1-3-18(10-14(2)23)28-13-21(31,22(25,26)27)16-4-9-20-15(11-16)12-29-30(20)19-7-5-17(24)6-8-19/h3-12,28,31H,1-2,13H2/b18-10+.
What are the key properties of 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol?
3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol has a molecular weight of 451.85 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol is sourced from PubChem (CID 143372078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).