CID 156716221

C26H27AlF4N2O2 — CID 156716221

IUPAC—
SMILESO=C(Nc1ccc2c(c1)CCCC([Al])=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1)C(F)(F)F
InChIInChI=1S/C26H27F4N2O2.Al/c27-13-3-14-32-15-12-22(17-32)34-21-9-6-18(7-10-21)23-5-2-1-4-19-16-20(8-11-24(19)23)31-25(33)26(28,29)30;/h6-11,16,22H,1-4,12-15,17H2,(H,31,33);/t22-;/m0./s1
InChIKeySLHMGFAKBGAXAN-FTBISJDPSA-N
MW502.49 g/mol
LogP5.26
Rot. Bonds7

About CID 156716221

CID 156716221 (PubChem CID 156716221) has the molecular formula C26H27AlF4N2O2 and a molecular weight of 502.49 g/mol.

Molecular Properties

Compound NameCID 156716221
PubChem CID156716221
Molecular FormulaC26H27AlF4N2O2
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name—
SMILESO=C(Nc1ccc2c(c1)CCCC([Al])=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1)C(F)(F)F
InChIInChI=1S/C26H27F4N2O2.Al/c27-13-3-14-32-15-12-22(17-32)34-21-9-6-18(7-10-21)23-5-2-1-4-19-16-20(8-11-24(19)23)31-25(33)26(28,29)30;/h6-11,16,22H,1-4,12-15,17H2,(H,31,33);/t22-;/m0./s1
InChIKeySLHMGFAKBGAXAN-FTBISJDPSA-N
XLogP5.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
CID 156716242
N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
CID 170285918
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 158046742
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 130233184
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130232384
6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 172799530
6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 130232873
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 151895842
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 130232398
methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 130232942
4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one
CID 130232932
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane
CID 159632600

Frequently Asked Questions

What is the IUPAC name of CID 156716221?
The IUPAC name of CID 156716221 (CID 156716221) is not available.
What is the SMILES notation for CID 156716221?
The canonical SMILES for CID 156716221 is O=C(Nc1ccc2c(c1)CCCC([Al])=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1)C(F)(F)F.
What is the InChIKey of CID 156716221?
The InChIKey is SLHMGFAKBGAXAN-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27F4N2O2.Al/c27-13-3-14-32-15-12-22(17-32)34-21-9-6-18(7-10-21)23-5-2-1-4-19-16-20(8-11-24(19)23)31-25(33)26(28,29)30;/h6-11,16,22H,1-4,12-15,17H2,(H,31,33);/t22-;/m0./s1.
What are the key properties of CID 156716221?
CID 156716221 has a molecular weight of 502.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156716221 is sourced from PubChem (CID 156716221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).