[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C28H23F5N2O — CID 46090026

IUPAC[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H23F5N2O/c29-21-5-3-4-18(14-21)16-35-17-23(22-6-1-2-7-26(22)35)19-10-12-34(13-11-19)27(36)20-8-9-25(30)24(15-20)28(31,32)33/h1-9,14-15,17,19H,10-13,16H2
InChIKeyNXFOTPDUJASGCE-UHFFFAOYSA-N
MW498.50 g/mol
LogP7.01
Rot. Bonds4

About [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 46090026) has the molecular formula C28H23F5N2O and a molecular weight of 498.50 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID46090026
Molecular FormulaC28H23F5N2O
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H23F5N2O/c29-21-5-3-4-18(14-21)16-35-17-23(22-6-1-2-7-26(22)35)19-10-12-34(13-11-19)27(36)20-8-9-25(30)24(15-20)28(31,32)33/h1-9,14-15,17,19H,10-13,16H2
InChIKeyNXFOTPDUJASGCE-UHFFFAOYSA-N
XLogP7.01
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-benzylindol-3-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 25066524
[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone
CID 135268146
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-1-(pyridin-4-ylmethyl)piperidin-2-one
CID 164781493
[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
CID 69220260
[3,5-bis(trifluoromethyl)phenyl]-[4-(1-methylindol-3-yl)piperidin-1-yl]methanone
CID 46103714
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 23794200
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 95193737
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546114
2-fluoro-5-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
CID 146089966
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 10185564
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 46090026) is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is NXFOTPDUJASGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N2O/c29-21-5-3-4-18(14-21)16-35-17-23(22-6-1-2-7-26(22)35)19-10-12-34(13-11-19)27(36)20-8-9-25(30)24(15-20)28(31,32)33/h1-9,14-15,17,19H,10-13,16H2.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 498.50 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46090026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).