carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one

C35H31F3N2O3 — CID 159493758

IUPACcarbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one
SMILESCc1nn(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)C[C@H](c3cccc(C(C)C)c3)C(F)(F)F)ccc12.O=C=O
InChIInChI=1S/C34H31F3N2O.CO2/c1-22(2)27-10-7-11-28(18-27)31(34(35,36)37)20-33(40)29-16-17-30-23(3)38-39(32(30)19-29)21-24-12-14-26(15-13-24)25-8-5-4-6-9-25;2-1-3/h4-19,22,31H,20-21H2,1-3H3;/t31-;/m1./s1
InChIKeyLYNFAIZACFQNEW-JSSVAETHSA-N
MW584.64 g/mol
LogP8.52
Rot. Bonds8

About carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one

carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one (PubChem CID 159493758) has the molecular formula C35H31F3N2O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Namecarbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one
PubChem CID159493758
Molecular FormulaC35H31F3N2O3
Molecular Weight584.64 g/mol
Exact Mass584.23
IUPAC Namecarbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one
SMILESCc1nn(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)C[C@H](c3cccc(C(C)C)c3)C(F)(F)F)ccc12.O=C=O
InChIInChI=1S/C34H31F3N2O.CO2/c1-22(2)27-10-7-11-28(18-27)31(34(35,36)37)20-33(40)29-16-17-30-23(3)38-39(32(30)19-29)21-24-12-14-26(15-13-24)25-8-5-4-6-9-25;2-1-3/h4-19,22,31H,20-21H2,1-3H3;/t31-;/m1./s1
InChIKeyLYNFAIZACFQNEW-JSSVAETHSA-N
XLogP8.52
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one?
The IUPAC name of carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one (CID 159493758) is carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one.
What is the SMILES notation for carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one?
The canonical SMILES for carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one is Cc1nn(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)C[C@H](c3cccc(C(C)C)c3)C(F)(F)F)ccc12.O=C=O.
What is the InChIKey of carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one?
The InChIKey is LYNFAIZACFQNEW-JSSVAETHSA-N. The full InChI is InChI=1S/C34H31F3N2O.CO2/c1-22(2)27-10-7-11-28(18-27)31(34(35,36)37)20-33(40)29-16-17-30-23(3)38-39(32(30)19-29)21-24-12-14-26(15-13-24)25-8-5-4-6-9-25;2-1-3/h4-19,22,31H,20-21H2,1-3H3;/t31-;/m1./s1.
What are the key properties of carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one?
carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one has a molecular weight of 584.64 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3R)-4,4,4-trifluoro-1-[3-methyl-1-[(4-phenylphenyl)methyl]indazol-6-yl]-3-(3-propan-2-ylphenyl)butan-1-one is sourced from PubChem (CID 159493758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).