tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate

C33H32F4N4O4 — CID 140837176

IUPACtert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C33H32F4N4O4/c1-33(2,3)45-32(43)39-23-7-9-41(10-8-23)30-25-13-18(24-15-22(36)16-27(37)29(24)40-31(42)44-4)5-6-28(25)38-17-26(30)19-11-20(34)14-21(35)12-19/h5-6,11-17,23H,7-10H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyHTCBBNDBVJXBOX-UHFFFAOYSA-N
MW624.64 g/mol
LogP7.80
Rot. Bonds5

About tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (PubChem CID 140837176) has the molecular formula C33H32F4N4O4 and a molecular weight of 624.64 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
PubChem CID140837176
Molecular FormulaC33H32F4N4O4
Molecular Weight624.64 g/mol
Exact Mass624.24
IUPAC Nametert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C33H32F4N4O4/c1-33(2,3)45-32(43)39-23-7-9-41(10-8-23)30-25-13-18(24-15-22(36)16-27(37)29(24)40-31(42)44-4)5-6-28(25)38-17-26(30)19-11-20(34)14-21(35)12-19/h5-6,11-17,23H,7-10H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyHTCBBNDBVJXBOX-UHFFFAOYSA-N
XLogP7.80
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 171535239
[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
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
CID 134180097
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
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
tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
CID 176911231
methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
CID 155295544
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899
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
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 176911277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (CID 140837176) is tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is COC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is HTCBBNDBVJXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N4O4/c1-33(2,3)45-32(43)39-23-7-9-41(10-8-23)30-25-13-18(24-15-22(36)16-27(37)29(24)40-31(42)44-4)5-6-28(25)38-17-26(30)19-11-20(34)14-21(35)12-19/h5-6,11-17,23H,7-10H2,1-4H3,(H,39,43)(H,40,42).
What are the key properties of tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 624.64 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140837176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).