[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

C28H26F3N3O — CID 126601638

IUPAC[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCn1c(CN)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H26F3N3O/c1-33-24(17-32)15-22-14-21(16-25(26(22)33)19-6-8-23(29)9-7-19)18-2-4-20(5-3-18)27(35)34-12-10-28(30,31)11-13-34/h2-9,14-16H,10-13,17,32H2,1H3
InChIKeyKLIMFNBQLLSNNR-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.98
Rot. Bonds4

About [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 126601638) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID126601638
Molecular FormulaC28H26F3N3O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCn1c(CN)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H26F3N3O/c1-33-24(17-32)15-22-14-21(16-25(26(22)33)19-6-8-23(29)9-7-19)18-2-4-20(5-3-18)27(35)34-12-10-28(30,31)11-13-34/h2-9,14-16H,10-13,17,32H2,1H3
InChIKeyKLIMFNBQLLSNNR-UHFFFAOYSA-N
XLogP5.98
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 140901221
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
CID 126601671
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611327
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 130176925
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5,6-dimethyl-1H-pyridin-2-one
CID 122559227
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 159952133

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 126601638) is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is Cn1c(CN)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21.
What is the InChIKey of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is KLIMFNBQLLSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O/c1-33-24(17-32)15-22-14-21(16-25(26(22)33)19-6-8-23(29)9-7-19)18-2-4-20(5-3-18)27(35)34-12-10-28(30,31)11-13-34/h2-9,14-16H,10-13,17,32H2,1H3.
What are the key properties of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 477.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 126601638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).