N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C46H41F3N6O5 — CID 177202336

IUPACN-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C46H41F3N6O5/c1-29(50-43(57)32-11-17-37-31(26-32)6-2-9-41(37)60-36-14-12-34(13-15-36)46(47,48)49)39-8-3-7-35(51-39)28-54-23-21-53(22-24-54)20-4-5-30-10-16-38-33(25-30)27-55(45(38)59)40-18-19-42(56)52-44(40)58/h2-3,6-17,25-26,29,40H,18-24,27-28H2,1H3,(H,50,57)(H,52,56,58)/t29-,40?/m0/s1
InChIKeyRQEATPFSLXZGCG-CNNPJYHGSA-N
MW814.87 g/mol
LogP6.47
Rot. Bonds9

About N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202336) has the molecular formula C46H41F3N6O5 and a molecular weight of 814.87 g/mol. Its IUPAC name is N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202336
Molecular FormulaC46H41F3N6O5
Molecular Weight814.87 g/mol
Exact Mass814.31
IUPAC NameN-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C46H41F3N6O5/c1-29(50-43(57)32-11-17-37-31(26-32)6-2-9-41(37)60-36-14-12-34(13-15-36)46(47,48)49)39-8-3-7-35(51-39)28-54-23-21-53(22-24-54)20-4-5-30-10-16-38-33(25-30)27-55(45(38)59)40-18-19-42(56)52-44(40)58/h2-3,6-17,25-26,29,40H,18-24,27-28H2,1H3,(H,50,57)(H,52,56,58)/t29-,40?/m0/s1
InChIKeyRQEATPFSLXZGCG-CNNPJYHGSA-N
XLogP6.47
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.87
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[6-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202014
N-[(1S)-1-[6-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202253
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide
CID 177318218
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213843
tert-butyl N-[(1S)-1-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-pyridinyl]ethyl]carbamate
CID 177202231
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202336) is N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is RQEATPFSLXZGCG-CNNPJYHGSA-N. The full InChI is InChI=1S/C46H41F3N6O5/c1-29(50-43(57)32-11-17-37-31(26-32)6-2-9-41(37)60-36-14-12-34(13-15-36)46(47,48)49)39-8-3-7-35(51-39)28-54-23-21-53(22-24-54)20-4-5-30-10-16-38-33(25-30)27-55(45(38)59)40-18-19-42(56)52-44(40)58/h2-3,6-17,25-26,29,40H,18-24,27-28H2,1H3,(H,50,57)(H,52,56,58)/t29-,40?/m0/s1.
What are the key properties of N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 814.87 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).