tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate

C34H33F3N4O4 — CID 140836899

IUPACtert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCOCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)C(F)C3)c2c1
InChIInChI=1S/C34H33F3N4O4/c1-34(2,3)45-33(42)40-30-10-11-41(18-28(30)37)31-26-14-20(25-7-5-6-21(16-38)32(25)44-19-43-4)8-9-29(26)39-17-27(31)22-12-23(35)15-24(36)13-22/h5-9,12-15,17,28,30H,10-11,18-19H2,1-4H3,(H,40,42)
InChIKeyUDOBUKWDYAIDEX-UHFFFAOYSA-N
MW618.66 g/mol
LogP7.14
Rot. Bonds7

About tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 140836899) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID140836899
Molecular FormulaC34H33F3N4O4
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC Nametert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCOCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)C(F)C3)c2c1
InChIInChI=1S/C34H33F3N4O4/c1-34(2,3)45-33(42)40-30-10-11-41(18-28(30)37)31-26-14-20(25-7-5-6-21(16-38)32(25)44-19-43-4)8-9-29(26)39-17-27(31)22-12-23(35)15-24(36)13-22/h5-9,12-15,17,28,30H,10-11,18-19H2,1-4H3,(H,40,42)
InChIKeyUDOBUKWDYAIDEX-UHFFFAOYSA-N
XLogP7.14
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 140836912
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
CID 134180097
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate (CID 140836899) is tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate is COCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)C(F)C3)c2c1.
What is the InChIKey of tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is UDOBUKWDYAIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-34(2,3)45-33(42)40-30-10-11-41(18-28(30)37)31-26-14-20(25-7-5-6-21(16-38)32(25)44-19-43-4)8-9-29(26)39-17-27(31)22-12-23(35)15-24(36)13-22/h5-9,12-15,17,28,30H,10-11,18-19H2,1-4H3,(H,40,42).
What are the key properties of tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 618.66 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 140836899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).