ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

C27H34F4N2O2 — CID 143095574

IUPACethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESC.CC.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2.C2H6.CH4/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;1-2;/h1-7,14,16,22,29,31H,8-13H2;1-2H3;1H4
InChIKeyVQYUUSRZZUPUIV-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.70
Rot. Bonds6

About ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (PubChem CID 143095574) has the molecular formula C27H34F4N2O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Nameethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
PubChem CID143095574
Molecular FormulaC27H34F4N2O2
Molecular Weight494.57 g/mol
Exact Mass494.26
IUPAC Nameethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESC.CC.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2.C2H6.CH4/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;1-2;/h1-7,14,16,22,29,31H,8-13H2;1-2H3;1H4
InChIKeyVQYUUSRZZUPUIV-UHFFFAOYSA-N
XLogP6.70
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-{2-[4-(6,7-Difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461586
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
6-Fluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767831
4,6-Difluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767833
(S)-4,6-Difluoro-5-(4-(tetrahydro-2H-pyran-2-yl)phenyl)-1H-indole-3-carboxylic Acid
CID 121396404
3-(3-oxobutyl)-1H-indole-7-carboxylic acid
CID 789890
4,6-difluoro-5-[4-[(2R)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
CID 137637206
5-[3-(hydroxymethyl)phenyl]-1H-indole-7-carboxamide
CID 11402873
4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 71765800
4,6-difluoro-5-(4-(1-(hydroxymethyl)cyclopropyl)phenyl)-1H-indole-3-carboxylic acid
CID 71766239
4,6-difluoro-5-{4-[1-(hydroxymethyl)cyclobutyl]phenyl}-1H-indole-3-carboxylic acid
CID 71767988
6-fluoro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 71767990

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The IUPAC name of ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (CID 143095574) is ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.
What is the SMILES notation for ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The canonical SMILES for ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is C.CC.O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.
What is the InChIKey of ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The InChIKey is VQYUUSRZZUPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O2.C2H6.CH4/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;1-2;/h1-7,14,16,22,29,31H,8-13H2;1-2H3;1H4.
What are the key properties of ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone has a molecular weight of 494.57 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 143095574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).