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

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=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
InChIKeyGXXWEURCLBFYKN-VWLOTQADSA-N
MW526.57 g/mol
LogP6.91
Rot. Bonds7

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 Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232378
Molecular FormulaC30H30F4N2O2
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=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
InChIKeyGXXWEURCLBFYKN-VWLOTQADSA-N
XLogP6.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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).