[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid

C29H26F3N3O3 — CID 126601671

IUPAC[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2n1C
InChIInChI=1S/C29H26F3N3O3/c1-33-25(34(2)28(37)38)17-22-15-21(16-24(26(22)33)19-7-9-23(30)10-8-19)18-3-5-20(6-4-18)27(36)35-13-11-29(31,32)12-14-35/h3-10,15-17H,11-14H2,1-2H3,(H,37,38)
InChIKeyJYIMDVONKQIPRY-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.64
Rot. Bonds4

About [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid (PubChem CID 126601671) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
PubChem CID126601671
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2n1C
InChIInChI=1S/C29H26F3N3O3/c1-33-25(34(2)28(37)38)17-22-15-21(16-24(26(22)33)19-7-9-23(30)10-8-19)18-3-5-20(6-4-18)27(36)35-13-11-29(31,32)12-14-35/h3-10,15-17H,11-14H2,1-2H3,(H,37,38)
InChIKeyJYIMDVONKQIPRY-UHFFFAOYSA-N
XLogP6.64
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 140901221
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 130176925
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
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
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
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid?
The IUPAC name of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid (CID 126601671) is [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid?
The canonical SMILES for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2n1C.
What is the InChIKey of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid?
The InChIKey is JYIMDVONKQIPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-33-25(34(2)28(37)38)17-22-15-21(16-24(26(22)33)19-7-9-23(30)10-8-19)18-3-5-20(6-4-18)27(36)35-13-11-29(31,32)12-14-35/h3-10,15-17H,11-14H2,1-2H3,(H,37,38).
What are the key properties of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid?
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid has a molecular weight of 521.54 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 126601671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).