2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

C40H36F6N4O — CID 161023846

About 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (PubChem CID 161023846) has the molecular formula C40H36F6N4O and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• PubChem CID: 161023846
• Molecular Formula: C40H36F6N4O
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.28
• IUPAC Name: 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• SMILES: CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c([C@@H]6C(C(F)(F)F)=CCC[C@@H]6C(F)(F)F)c5C)c4)cc32)c1
• InChI: InChI=1S/C40H36F6N4O/c1-4-5-10-26-19-20-47-36(21-26)49-34-16-7-6-13-30(34)31-18-17-29(23-35(31)49)51-28-12-8-11-27(22-28)50-25(3)37(24(2)48-50)38-32(39(41,42)43)14-9-15-33(38)40(44,45)46/h6-8,11-14,16-23,33,38H,4-5,9-10,15H2,1-3H3/t33-,38+/m0/s1
• InChIKey: CYVPDCFZCGLCQK-MLZZNZMKSA-N
• XLogP: 11.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (CID 161023846) is 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c([C@@H]6C(C(F)(F)F)=CCC[C@@H]6C(F)(F)F)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The InChIKey is CYVPDCFZCGLCQK-MLZZNZMKSA-N. The full InChI is InChI=1S/C40H36F6N4O/c1-4-5-10-26-19-20-47-36(21-26)49-34-16-7-6-13-30(34)31-18-17-29(23-35(31)49)51-28-12-8-11-27(22-28)50-25(3)37(24(2)48-50)38-32(39(41,42)43)14-9-15-33(38)40(44,45)46/h6-8,11-14,16-23,33,38H,4-5,9-10,15H2,1-3H3/t33-,38+/m0/s1.

What are the key properties of 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole has a molecular weight of 702.74 g/mol, XLogP of 11.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 161023846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).