(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C58H60F12N4O9 — CID 165029632

IUPAC(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O4.C28H28F6N2O5/c1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39)/b9-6+;9-5+
InChIKeyMLCFGACKSNVQQL-QHKCFDSHSA-N
MW1185.11 g/mol
LogP15.04
Rot. Bonds15

About (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165029632) has the molecular formula C58H60F12N4O9 and a molecular weight of 1185.11 g/mol. Its IUPAC name is (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165029632
Molecular FormulaC58H60F12N4O9
Molecular Weight1185.11 g/mol
Exact Mass1184.42
IUPAC Name(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O4.C28H28F6N2O5/c1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39)/b9-6+;9-5+
InChIKeyMLCFGACKSNVQQL-QHKCFDSHSA-N
XLogP15.04
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.11
LogP ≤ 515.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165029632) is (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is MLCFGACKSNVQQL-QHKCFDSHSA-N. The full InChI is InChI=1S/C30H32F6N2O4.C28H28F6N2O5/c1-5-23(39)9-6-18-7-10-24-19(14-18)8-11-25(24)38(27(41)42-28(2,3)4)13-12-26(40)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36;1-26(2,3)41-25(40)36(22-8-6-17-12-16(4-7-21(17)22)5-9-24(38)39)11-10-23(37)35-20-14-18(27(29,30)31)13-19(15-20)28(32,33)34/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3,(H,37,40);4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,37)(H,38,39)/b9-6+;9-5+.
What are the key properties of (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 1185.11 g/mol, XLogP of 15.04, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165029632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).