(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C46H45F5N4O4 — CID 177333653

IUPAC(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3[C@H]([C@H](C)O4)[C@@H]4CC[C@H]([C@H]3C)N4Cc3ccccc3)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C46H45F5N4O4/c1-26-40(46(49,50)51)34(22-39(41(26)48)53(23-30-11-15-32(57-4)16-12-30)24-31-13-17-33(58-5)18-14-31)42-36(47)21-35-44(52-42)59-28(3)43-38-20-19-37(27(2)55(43)45(35)56)54(38)25-29-9-7-6-8-10-29/h6-18,21-22,27-28,37-38,43H,19-20,23-25H2,1-5H3/t27-,28+,37-,38+,43-/m1/s1
InChIKeyUCODCOFTSGHJCV-PBFTXWOMSA-N
MW812.88 g/mol
LogP9.61
Rot. Bonds10

About (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333653) has the molecular formula C46H45F5N4O4 and a molecular weight of 812.88 g/mol. Its IUPAC name is (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

Compound Name(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
PubChem CID177333653
Molecular FormulaC46H45F5N4O4
Molecular Weight812.88 g/mol
Exact Mass812.34
IUPAC Name(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3[C@H]([C@H](C)O4)[C@@H]4CC[C@H]([C@H]3C)N4Cc3ccccc3)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C46H45F5N4O4/c1-26-40(46(49,50)51)34(22-39(41(26)48)53(23-30-11-15-32(57-4)16-12-30)24-31-13-17-33(58-5)18-14-31)42-36(47)21-35-44(52-42)59-28(3)43-38-20-19-37(27(2)55(43)45(35)56)54(38)25-29-9-7-6-8-10-29/h6-18,21-22,27-28,37-38,43H,19-20,23-25H2,1-5H3/t27-,28+,37-,38+,43-/m1/s1
InChIKeyUCODCOFTSGHJCV-PBFTXWOMSA-N
XLogP9.61
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.88
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one with MolForge

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Related Compounds

4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896168
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 57419385
6-(3-Fluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 142796013
6-(2-Fluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 142796027
6-(3,5-Difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 142796030
(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
(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
CID 177333472
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
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

Frequently Asked Questions

What is the IUPAC name of (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The IUPAC name of (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333653) is (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.
What is the SMILES notation for (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The canonical SMILES for (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(cc3F)C(=O)N3[C@H]([C@H](C)O4)[C@@H]4CC[C@H]([C@H]3C)N4Cc3ccccc3)c(C(F)(F)F)c(C)c2F)cc1.
What is the InChIKey of (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The InChIKey is UCODCOFTSGHJCV-PBFTXWOMSA-N. The full InChI is InChI=1S/C46H45F5N4O4/c1-26-40(46(49,50)51)34(22-39(41(26)48)53(23-30-11-15-32(57-4)16-12-30)24-31-13-17-33(58-5)18-14-31)42-36(47)21-35-44(52-42)59-28(3)43-38-20-19-37(27(2)55(43)45(35)56)54(38)25-29-9-7-6-8-10-29/h6-18,21-22,27-28,37-38,43H,19-20,23-25H2,1-5H3/t27-,28+,37-,38+,43-/m1/s1.
What are the key properties of (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
(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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 812.88 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).