5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C30H30F4N2O2 — CID 130232378

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232378) has the molecular formula C30H30F4N2O2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 130232378
• Molecular Formula: C30H30F4N2O2
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C30H30F4N2O2/c31-14-2-15-36-16-13-25(19-36)38-24-9-5-20(6-10-24)29-26(22-7-12-28(35-18-22)30(32,33)34)4-1-3-21-17-23(37)8-11-27(21)29/h5-12,17-18,25,37H,1-4,13-16,19H2/t25-/m0/s1
• InChIKey: GXXWEURCLBFYKN-VWLOTQADSA-N
• XLogP: 6.91
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232378) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is GXXWEURCLBFYKN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F4N2O2/c31-14-2-15-36-16-13-25(19-36)38-24-9-5-20(6-10-24)29-26(22-7-12-28(35-18-22)30(32,33)34)4-1-3-21-17-23(37)8-11-27(21)29/h5-12,17-18,25,37H,1-4,13-16,19H2/t25-/m0/s1.

What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 526.57 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).