2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole

C32H27F4N3S — CID 10030738

IUPAC2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CC[C@@H](C(F)(F)F)[C@@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C32H27F4N3S/c1-31-16-20-17-38-39(23-10-8-22(33)9-11-23)27(20)15-21(31)7-12-24-25(31)13-14-26(32(34,35)36)29(24)30-37-18-28(40-30)19-5-3-2-4-6-19/h2-6,8-11,13,15,17-18,24,26,29H,7,12,14,16H2,1H3/t24?,26-,29-,31+/m1/s1
InChIKeyQIPGQBLZJJLRJT-JFLOQJJZSA-N
MW561.65 g/mol
LogP8.78
Rot. Bonds3

About 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole

2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole (PubChem CID 10030738) has the molecular formula C32H27F4N3S and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole
PubChem CID10030738
Molecular FormulaC32H27F4N3S
Molecular Weight561.65 g/mol
Exact Mass561.19
IUPAC Name2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CC[C@@H](C(F)(F)F)[C@@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C32H27F4N3S/c1-31-16-20-17-38-39(23-10-8-22(33)9-11-23)27(20)15-21(31)7-12-24-25(31)13-14-26(32(34,35)36)29(24)30-37-18-28(40-30)19-5-3-2-4-6-19/h2-6,8-11,13,15,17-18,24,26,29H,7,12,14,16H2,1H3/t24?,26-,29-,31+/m1/s1
InChIKeyQIPGQBLZJJLRJT-JFLOQJJZSA-N
XLogP8.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole?
The IUPAC name of 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole (CID 10030738) is 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CC[C@@H](C(F)(F)F)[C@@H]1c1ncc(-c2ccccc2)s1.
What is the InChIKey of 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole?
The InChIKey is QIPGQBLZJJLRJT-JFLOQJJZSA-N. The full InChI is InChI=1S/C32H27F4N3S/c1-31-16-20-17-38-39(23-10-8-22(33)9-11-23)27(20)15-21(31)7-12-24-25(31)13-14-26(32(34,35)36)29(24)30-37-18-28(40-30)19-5-3-2-4-6-19/h2-6,8-11,13,15,17-18,24,26,29H,7,12,14,16H2,1H3/t24?,26-,29-,31+/m1/s1.
What are the key properties of 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole?
2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole has a molecular weight of 561.65 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-thiazole is sourced from PubChem (CID 10030738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).