[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one

C79H101F3N8O12S2 — CID 157283906

IUPAC[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one
SMILESC.C=CCCCCOc1nccc(C(F)(F)F)c1C(=O)N1CCC[C@@](Oc2csc(C)c2)(C(=O)N2CCN(c3ccccc3OCCOC)CC2)[C@H]1CC=C.COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C)c3)CCCN3C(=O)c4c(C)ccnc4OCCCC/C=C/C[C@@H]32)CC1
InChIInChI=1S/C40H49F3N4O6S.C38H48N4O6S.CH4/c1-5-7-8-11-24-52-36-35(31(16-18-44-36)40(41,42)43)37(48)47-19-12-17-39(34(47)13-6-2,53-30-27-29(3)54-28-30)38(49)46-22-20-45(21-23-46)32-14-9-10-15-33(32)51-26-25-50-4;1-28-15-17-39-35-34(28)36(43)42-18-11-16-38(48-30-26-29(2)49-27-30,33(42)14-7-5-4-6-10-23-47-35)37(44)41-21-19-40(20-22-41)31-12-8-9-13-32(31)46-25-24-45-3;/h5-6,9-10,14-16,18,27-28,34H,1-2,7-8,11-13,17,19-26H2,3-4H3;5,7-9,12-13,15,17,26-27,33H,4,6,10-11,14,16,18-25H2,1-3H3;1H4/b;7-5+;/t34-,39+;33-,38+;/m11./s1
InChIKeyAZZPSDMMUPADFD-POLOAEQLSA-N
MW1475.85 g/mol
LogP14.28
Rot. Bonds25

About [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one

[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one (PubChem CID 157283906) has the molecular formula C79H101F3N8O12S2 and a molecular weight of 1475.85 g/mol. Its IUPAC name is [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one.

Molecular Properties

Compound Name[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one
PubChem CID157283906
Molecular FormulaC79H101F3N8O12S2
Molecular Weight1475.85 g/mol
Exact Mass1474.69
IUPAC Name[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one
SMILESC.C=CCCCCOc1nccc(C(F)(F)F)c1C(=O)N1CCC[C@@](Oc2csc(C)c2)(C(=O)N2CCN(c3ccccc3OCCOC)CC2)[C@H]1CC=C.COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C)c3)CCCN3C(=O)c4c(C)ccnc4OCCCC/C=C/C[C@@H]32)CC1
InChIInChI=1S/C40H49F3N4O6S.C38H48N4O6S.CH4/c1-5-7-8-11-24-52-36-35(31(16-18-44-36)40(41,42)43)37(48)47-19-12-17-39(34(47)13-6-2,53-30-27-29(3)54-28-30)38(49)46-22-20-45(21-23-46)32-14-9-10-15-33(32)51-26-25-50-4;1-28-15-17-39-35-34(28)36(43)42-18-11-16-38(48-30-26-29(2)49-27-30,33(42)14-7-5-4-6-10-23-47-35)37(44)41-21-19-40(20-22-41)31-12-8-9-13-32(31)46-25-24-45-3;/h5-6,9-10,14-16,18,27-28,34H,1-2,7-8,11-13,17,19-26H2,3-4H3;5,7-9,12-13,15,17,26-27,33H,4,6,10-11,14,16,18-25H2,1-3H3;1H4/b;7-5+;/t34-,39+;33-,38+;/m11./s1
InChIKeyAZZPSDMMUPADFD-POLOAEQLSA-N
XLogP14.28
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.85
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one?
The IUPAC name of [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one (CID 157283906) is [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one.
What is the SMILES notation for [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one?
The canonical SMILES for [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one is C.C=CCCCCOc1nccc(C(F)(F)F)c1C(=O)N1CCC[C@@](Oc2csc(C)c2)(C(=O)N2CCN(c3ccccc3OCCOC)CC2)[C@H]1CC=C.COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3csc(C)c3)CCCN3C(=O)c4c(C)ccnc4OCCCC/C=C/C[C@@H]32)CC1.
What is the InChIKey of [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one?
The InChIKey is AZZPSDMMUPADFD-POLOAEQLSA-N. The full InChI is InChI=1S/C40H49F3N4O6S.C38H48N4O6S.CH4/c1-5-7-8-11-24-52-36-35(31(16-18-44-36)40(41,42)43)37(48)47-19-12-17-39(34(47)13-6-2,53-30-27-29(3)54-28-30)38(49)46-22-20-45(21-23-46)32-14-9-10-15-33(32)51-26-25-50-4;1-28-15-17-39-35-34(28)36(43)42-18-11-16-38(48-30-26-29(2)49-27-30,33(42)14-7-5-4-6-10-23-47-35)37(44)41-21-19-40(20-22-41)31-12-8-9-13-32(31)46-25-24-45-3;/h5-6,9-10,14-16,18,27-28,34H,1-2,7-8,11-13,17,19-26H2,3-4H3;5,7-9,12-13,15,17,26-27,33H,4,6,10-11,14,16,18-25H2,1-3H3;1H4/b;7-5+;/t34-,39+;33-,38+;/m11./s1.
What are the key properties of [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one?
[2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one has a molecular weight of 1475.85 g/mol, XLogP of 14.28, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hex-5-enoxy-4-(trifluoromethyl)-3-pyridinyl]-[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-(5-methylthiophen-3-yl)oxy-2-prop-2-enylpiperidin-1-yl]methanone;methane;(14E,17R,18S)-18-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-4-methyl-18-(5-methylthiophen-3-yl)oxy-9-oxa-1,7-diazatricyclo[15.4.0.03,8]henicosa-3,5,7,14-tetraen-2-one is sourced from PubChem (CID 157283906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).