methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate

C28H23F5N4O2 — CID 140837105

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)c(F)c1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H23F5N4O2/c1-39-28(38)36-26-22(32)12-21(31)25(33)24(26)14-2-3-23-19(10-14)27(37-6-4-18(34)5-7-37)20(13-35-23)15-8-16(29)11-17(30)9-15/h2-3,8-13,18H,4-7,34H2,1H3,(H,36,38)
InChIKeyIUDYSTFYPJMLBC-UHFFFAOYSA-N
MW542.51 g/mol
LogP6.37
Rot. Bonds4

About methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate (PubChem CID 140837105) has the molecular formula C28H23F5N4O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
PubChem CID140837105
Molecular FormulaC28H23F5N4O2
Molecular Weight542.51 g/mol
Exact Mass542.17
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)c(F)c1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H23F5N4O2/c1-39-28(38)36-26-22(32)12-21(31)25(33)24(26)14-2-3-23-19(10-14)27(37-6-4-18(34)5-7-37)20(13-35-23)15-8-16(29)11-17(30)9-15/h2-3,8-13,18H,4-7,34H2,1H3,(H,36,38)
InChIKeyIUDYSTFYPJMLBC-UHFFFAOYSA-N
XLogP6.37
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate (CID 140837105) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate is COC(=O)Nc1c(F)cc(F)c(F)c1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate?
The InChIKey is IUDYSTFYPJMLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4O2/c1-39-28(38)36-26-22(32)12-21(31)25(33)24(26)14-2-3-23-19(10-14)27(37-6-4-18(34)5-7-37)20(13-35-23)15-8-16(29)11-17(30)9-15/h2-3,8-13,18H,4-7,34H2,1H3,(H,36,38).
What are the key properties of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate has a molecular weight of 542.51 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate is sourced from PubChem (CID 140837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).