3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole

C24H25Cl2F4N3O — CID 25159406

IUPAC3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole
SMILESC[C@@H](OCC1(Cc2ccc(F)cc2)CCNCC1)c1cc(Cl)cc2c(Cl)n(CC(F)(F)F)nc12
InChIInChI=1S/C24H25Cl2F4N3O/c1-15(19-10-17(25)11-20-21(19)32-33(22(20)26)13-24(28,29)30)34-14-23(6-8-31-9-7-23)12-16-2-4-18(27)5-3-16/h2-5,10-11,15,31H,6-9,12-14H2,1H3/t15-/m1/s1
InChIKeyBWHGNDYKASQEOG-OAHLLOKOSA-N
MW518.38 g/mol
LogP6.73
Rot. Bonds7

About 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole

3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole (PubChem CID 25159406) has the molecular formula C24H25Cl2F4N3O and a molecular weight of 518.38 g/mol. Its IUPAC name is 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole.

Molecular Properties

Compound Name3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole
PubChem CID25159406
Molecular FormulaC24H25Cl2F4N3O
Molecular Weight518.38 g/mol
Exact Mass517.13
IUPAC Name3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole
SMILESC[C@@H](OCC1(Cc2ccc(F)cc2)CCNCC1)c1cc(Cl)cc2c(Cl)n(CC(F)(F)F)nc12
InChIInChI=1S/C24H25Cl2F4N3O/c1-15(19-10-17(25)11-20-21(19)32-33(22(20)26)13-24(28,29)30)34-14-23(6-8-31-9-7-23)12-16-2-4-18(27)5-3-16/h2-5,10-11,15,31H,6-9,12-14H2,1H3/t15-/m1/s1
InChIKeyBWHGNDYKASQEOG-OAHLLOKOSA-N
XLogP6.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole?
The IUPAC name of 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole (CID 25159406) is 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole.
What is the SMILES notation for 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole?
The canonical SMILES for 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole is C[C@@H](OCC1(Cc2ccc(F)cc2)CCNCC1)c1cc(Cl)cc2c(Cl)n(CC(F)(F)F)nc12.
What is the InChIKey of 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole?
The InChIKey is BWHGNDYKASQEOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25Cl2F4N3O/c1-15(19-10-17(25)11-20-21(19)32-33(22(20)26)13-24(28,29)30)34-14-23(6-8-31-9-7-23)12-16-2-4-18(27)5-3-16/h2-5,10-11,15,31H,6-9,12-14H2,1H3/t15-/m1/s1.
What are the key properties of 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole?
3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole has a molecular weight of 518.38 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-7-[(1R)-1-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]ethyl]-2-(2,2,2-trifluoroethyl)indazole is sourced from PubChem (CID 25159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).