4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol

C44H45F6N3O3 — CID 161388494

IUPAC4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2.CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N2O2.C22H22F3NO/c1-20(2,17-5-3-4-14-7-9-29-19(14)17)13-21(28,22(23,24)25)11-16-10-15-6-8-26-12-18(15)27-16;1-20(2,17-8-4-3-5-9-17)15-21(27,22(23,24)25)14-16-12-13-26-19-11-7-6-10-18(16)19/h3-6,8,10,12,27-28H,7,9,11,13H2,1-2H3;3-13,27H,14-15H2,1-2H3
InChIKeyVSQWNGDVJINXMV-UHFFFAOYSA-N
MW777.85 g/mol
LogP10.14
Rot. Bonds10

About 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol

4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol (PubChem CID 161388494) has the molecular formula C44H45F6N3O3 and a molecular weight of 777.85 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
PubChem CID161388494
Molecular FormulaC44H45F6N3O3
Molecular Weight777.85 g/mol
Exact Mass777.34
IUPAC Name4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2.CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23F3N2O2.C22H22F3NO/c1-20(2,17-5-3-4-14-7-9-29-19(14)17)13-21(28,22(23,24)25)11-16-10-15-6-8-26-12-18(15)27-16;1-20(2,17-8-4-3-5-9-17)15-21(27,22(23,24)25)14-16-12-13-26-19-11-7-6-10-18(16)19/h3-6,8,10,12,27-28H,7,9,11,13H2,1-2H3;3-13,27H,14-15H2,1-2H3
InChIKeyVSQWNGDVJINXMV-UHFFFAOYSA-N
XLogP10.14
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11177563
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 22398540
4-(3,4-dihydro-2H-chromen-8-yl)-5,5,5-trifluoro-2,4-dimethyl-1-quinolin-4-ylpentan-2-ol
CID 69370929
1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 22398523
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol
CID 11213246
4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
CID 10194169
(2S)-2-(aminomethyl)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 15605604
(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
CID 58298394
1,1-difluoro-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
CID 67215825
1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 22398612
4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 46939018

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol (CID 161388494) is 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2.CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The InChIKey is VSQWNGDVJINXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2.C22H22F3NO/c1-20(2,17-5-3-4-14-7-9-29-19(14)17)13-21(28,22(23,24)25)11-16-10-15-6-8-26-12-18(15)27-16;1-20(2,17-8-4-3-5-9-17)15-21(27,22(23,24)25)14-16-12-13-26-19-11-7-6-10-18(16)19/h3-6,8,10,12,27-28H,7,9,11,13H2,1-2H3;3-13,27H,14-15H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol has a molecular weight of 777.85 g/mol, XLogP of 10.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol is sourced from PubChem (CID 161388494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).