(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide

C35H34Cl6N4O6 — CID 99692139

IUPAC(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide
SMILESCOc1ccc(NC(=O)N[C@H](Oc2ccccc2O[C@H](NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C35H34Cl6N4O6/c1-48-25-14-12-24(13-15-25)42-33(47)44-32(35(39,40)41)51-28-10-6-5-9-27(28)50-31(34(36,37)38)43-30(46)26-16-11-23(21-22-7-3-2-4-8-22)29(26)45-17-19-49-20-18-45/h2-10,12-15,21,31-32H,11,16-20H2,1H3,(H,43,46)(H2,42,44,47)/b23-21+/t31-,32+/m0/s1
InChIKeyRTLKYISYYZCBRJ-RPNDLRRISA-N
MW819.40 g/mol
LogP8.25
Rot. Bonds11

About (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide

(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide (PubChem CID 99692139) has the molecular formula C35H34Cl6N4O6 and a molecular weight of 819.40 g/mol. Its IUPAC name is (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide
PubChem CID99692139
Molecular FormulaC35H34Cl6N4O6
Molecular Weight819.40 g/mol
Exact Mass816.06
IUPAC Name(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide
SMILESCOc1ccc(NC(=O)N[C@H](Oc2ccccc2O[C@H](NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C35H34Cl6N4O6/c1-48-25-14-12-24(13-15-25)42-33(47)44-32(35(39,40)41)51-28-10-6-5-9-27(28)50-31(34(36,37)38)43-30(46)26-16-11-23(21-22-7-3-2-4-8-22)29(26)45-17-19-49-20-18-45/h2-10,12-15,21,31-32H,11,16-20H2,1H3,(H,43,46)(H2,42,44,47)/b23-21+/t31-,32+/m0/s1
InChIKeyRTLKYISYYZCBRJ-RPNDLRRISA-N
XLogP8.25
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.40
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide with MolForge

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Related Compounds

1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
CID 1381271
ethyl 3-benzylidene-2-morpholin-4-ylcyclopentene-1-carboxylate
CID 5026808
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-2-morpholin-4-ylethane-1,2-dione
CID 3458596
N-[4-(4-methoxyphenoxy)phenyl]-2-morpholin-4-ylbenzamide
CID 131937049
1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
CID 99666870
1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
CID 7041326
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-yl-N-(3,4,5-trimethoxyphenyl)cyclopentene-1-carboxamide
CID 2308680
N-(2,2,2-trichloro-1-phenoxyethyl)morpholine-4-carboxamide
CID 2831270
5-[(4-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064693
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
(3Z)-3-[[4-(diethylamino)phenyl]methylidene]-N-dipyrrolidin-1-ylphosphoryl-2-morpholin-4-ylcyclopentene-1-carboxamide
CID 75408561
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide?
The IUPAC name of (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide (CID 99692139) is (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide.
What is the SMILES notation for (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide?
The canonical SMILES for (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide is COc1ccc(NC(=O)N[C@H](Oc2ccccc2O[C@H](NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide?
The InChIKey is RTLKYISYYZCBRJ-RPNDLRRISA-N. The full InChI is InChI=1S/C35H34Cl6N4O6/c1-48-25-14-12-24(13-15-25)42-33(47)44-32(35(39,40)41)51-28-10-6-5-9-27(28)50-31(34(36,37)38)43-30(46)26-16-11-23(21-22-7-3-2-4-8-22)29(26)45-17-19-49-20-18-45/h2-10,12-15,21,31-32H,11,16-20H2,1H3,(H,43,46)(H2,42,44,47)/b23-21+/t31-,32+/m0/s1.
What are the key properties of (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide?
(3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide has a molecular weight of 819.40 g/mol, XLogP of 8.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-2-morpholin-4-yl-N-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]cyclopentene-1-carboxamide is sourced from PubChem (CID 99692139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).