1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol

C27H26F4N2O2 — CID 167058085

IUPAC1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(CN3CCC4(CC3)Cc3ccncc3O4)cc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C27H26F4N2O2/c1-25(34,27(29,30)31)21-6-7-22(23(28)14-21)19-4-2-18(3-5-19)17-33-12-9-26(10-13-33)15-20-8-11-32-16-24(20)35-26/h2-8,11,14,16,34H,9-10,12-13,15,17H2,1H3
InChIKeyHOLVDVSRJPDEKW-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.63
Rot. Bonds4

About 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol (PubChem CID 167058085) has the molecular formula C27H26F4N2O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol
PubChem CID167058085
Molecular FormulaC27H26F4N2O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(CN3CCC4(CC3)Cc3ccncc3O4)cc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C27H26F4N2O2/c1-25(34,27(29,30)31)21-6-7-22(23(28)14-21)19-4-2-18(3-5-19)17-33-12-9-26(10-13-33)15-20-8-11-32-16-24(20)35-26/h2-8,11,14,16,34H,9-10,12-13,15,17H2,1H3
InChIKeyHOLVDVSRJPDEKW-UHFFFAOYSA-N
XLogP5.63
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(trifluoromethyl)spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-yl]methyl]phenyl]phenyl]propan-2-ol
CID 167058103
1,2,2,2-tetrafluoro-1-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethanol
CID 164740269
1'-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]spiro[3,7-dihydrofuro[2,3-b]pyridine-2,4'-piperidine]-6-one
CID 167058101
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 89215723
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215764
1'-[[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]methyl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]
CID 167057984
2-[(2R)-4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
CID 159591945
6-[4-(methylsulfonylmethyl)phenyl]-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172843528
7-methoxy-1'-[(4-methylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770657
2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;hydrochloride
CID 158906811
2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
CID 165085969
2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71041166

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol (CID 167058085) is 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol is CC(O)(c1ccc(-c2ccc(CN3CCC4(CC3)Cc3ccncc3O4)cc2)c(F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol?
The InChIKey is HOLVDVSRJPDEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-25(34,27(29,30)31)21-6-7-22(23(28)14-21)19-4-2-18(3-5-19)17-33-12-9-26(10-13-33)15-20-8-11-32-16-24(20)35-26/h2-8,11,14,16,34H,9-10,12-13,15,17H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol has a molecular weight of 486.51 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 167058085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).