1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid

C28H31ClF3N5O7 — CID 171364370

IUPAC1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN5O5.C2HF3O2/c1-28-9-11-37-10-8-17-3-4-19(13-21(17)27)30-26(36)29-14-16-2-5-20-18(12-16)15-32(25(20)35)22-6-7-23(33)31-24(22)34;3-2(4,5)1(6)7/h2-5,12-13,22,28H,6-11,14-15H2,1H3,(H2,29,30,36)(H,31,33,34);(H,6,7)
InChIKeyJRCPXAAEUKDZAN-UHFFFAOYSA-N
MW642.03 g/mol
LogP2.83
Rot. Bonds10

About 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid

1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171364370) has the molecular formula C28H31ClF3N5O7 and a molecular weight of 642.03 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID171364370
Molecular FormulaC28H31ClF3N5O7
Molecular Weight642.03 g/mol
Exact Mass641.19
IUPAC Name1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN5O5.C2HF3O2/c1-28-9-11-37-10-8-17-3-4-19(13-21(17)27)30-26(36)29-14-16-2-5-20-18(12-16)15-32(25(20)35)22-6-7-23(33)31-24(22)34;3-2(4,5)1(6)7/h2-5,12-13,22,28H,6-11,14-15H2,1H3,(H2,29,30,36)(H,31,33,34);(H,6,7)
InChIKeyJRCPXAAEUKDZAN-UHFFFAOYSA-N
XLogP2.83
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.03
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 166154411
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
CID 176736921
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 176909528

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 171364370) is 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid is CNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is JRCPXAAEUKDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5.C2HF3O2/c1-28-9-11-37-10-8-17-3-4-19(13-21(17)27)30-26(36)29-14-16-2-5-20-18(12-16)15-32(25(20)35)22-6-7-23(33)31-24(22)34;3-2(4,5)1(6)7/h2-5,12-13,22,28H,6-11,14-15H2,1H3,(H2,29,30,36)(H,31,33,34);(H,6,7).
What are the key properties of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 642.03 g/mol, XLogP of 2.83, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171364370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).