tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

C42H41F7N4O6 — CID 177333534

IUPACtert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3C(C(C(F)F)O4)[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C42H41F7N4O6/c1-21-32(42(47,48)49)27(17-30(33(21)44)51(18-22-7-11-25(56-5)12-8-22)19-23-9-13-26(57-6)14-10-23)34-29(43)16-28-38(50-34)58-36(37(45)46)35-31-15-24(53(35)39(28)54)20-52(31)40(55)59-41(2,3)4/h7-14,16-17,24,31,35-37H,15,18-20H2,1-6H3/t24-,31-,35?,36?/m0/s1
InChIKeyVOPILCWDZRSARC-XPFMWNRHSA-N
MW830.80 g/mol
LogP8.81
Rot. Bonds9

About tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate

tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (PubChem CID 177333534) has the molecular formula C42H41F7N4O6 and a molecular weight of 830.80 g/mol. Its IUPAC name is tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
PubChem CID177333534
Molecular FormulaC42H41F7N4O6
Molecular Weight830.80 g/mol
Exact Mass830.29
IUPAC Nametert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3C(C(C(F)F)O4)[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C42H41F7N4O6/c1-21-32(42(47,48)49)27(17-30(33(21)44)51(18-22-7-11-25(56-5)12-8-22)19-23-9-13-26(57-6)14-10-23)34-29(43)16-28-38(50-34)58-36(37(45)46)35-31-15-24(53(35)39(28)54)20-52(31)40(55)59-41(2,3)4/h7-14,16-17,24,31,35-37H,15,18-20H2,1-6H3/t24-,31-,35?,36?/m0/s1
InChIKeyVOPILCWDZRSARC-XPFMWNRHSA-N
XLogP8.81
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.80
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate with MolForge

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Related Compounds

[4-(trifluoromethyl)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453784
tert-butyl (1R,4R,5S)-5-[8-(8-cyano-5,6,7,8-tetrahydronaphthalen-1-yl)-7-fluoro-9-methyl-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-oxobenzo[h][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168171133
tert-butyl 1-(1,5-dimethylpyrrol-2-yl)-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176143746
(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
CID 177333470
tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177333471
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333563
Tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333586
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333599
tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333608
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333612
tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177333618
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-[(6-bromo-2-pyridinyl)methylamino]-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333621

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?
The IUPAC name of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate (CID 177333534) is tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?
The canonical SMILES for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3C(C(C(F)F)O4)[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1.
What is the InChIKey of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?
The InChIKey is VOPILCWDZRSARC-XPFMWNRHSA-N. The full InChI is InChI=1S/C42H41F7N4O6/c1-21-32(42(47,48)49)27(17-30(33(21)44)51(18-22-7-11-25(56-5)12-8-22)19-23-9-13-26(57-6)14-10-23)34-29(43)16-28-38(50-34)58-36(37(45)46)35-31-15-24(53(35)39(28)54)20-52(31)40(55)59-41(2,3)4/h7-14,16-17,24,31,35-37H,15,18-20H2,1-6H3/t24-,31-,35?,36?/m0/s1.
What are the key properties of tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate?
tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate has a molecular weight of 830.80 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate is sourced from PubChem (CID 177333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).