(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C45H37F12N3O7 — CID 165017246

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O3.C22H17F6NO4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+
InChIKeyKPQXZXWXOWGEAR-OGXNGCGUSA-N
MW959.78 g/mol
LogP11.13
Rot. Bonds10

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165017246) has the molecular formula C45H37F12N3O7 and a molecular weight of 959.78 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165017246
Molecular FormulaC45H37F12N3O7
Molecular Weight959.78 g/mol
Exact Mass959.24
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O3.C22H17F6NO4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+
InChIKeyKPQXZXWXOWGEAR-OGXNGCGUSA-N
XLogP11.13
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.78
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-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-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165017246) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KPQXZXWXOWGEAR-OGXNGCGUSA-N. The full InChI is InChI=1S/C23H20F6N2O3.C22H17F6NO4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 959.78 g/mol, XLogP of 11.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165017246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).