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

C43H39F3N6O5 — CID 177202131

IUPACN-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]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(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C43H39F3N6O5/c1-26(47-40(54)28-8-14-34-27(22-28)4-2-7-38(34)57-33-12-9-30(10-13-33)43(44,45)46)36-6-3-5-31(48-36)25-50-18-20-51(21-19-50)32-11-15-35-29(23-32)24-52(42(35)56)37-16-17-39(53)49-41(37)55/h2-15,22-23,26,37H,16-21,24-25H2,1H3,(H,47,54)(H,49,53,55)/t26-,37?/m0/s1
InChIKeyAJQAXIIJKPCAOP-XVNGORCSSA-N
MW776.82 g/mol
LogP6.62
Rot. Bonds9

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

N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202131) has the molecular formula C43H39F3N6O5 and a molecular weight of 776.82 g/mol. Its IUPAC name is N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202131
Molecular FormulaC43H39F3N6O5
Molecular Weight776.82 g/mol
Exact Mass776.29
IUPAC NameN-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]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(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C43H39F3N6O5/c1-26(47-40(54)28-8-14-34-27(22-28)4-2-7-38(34)57-33-12-9-30(10-13-33)43(44,45)46)36-6-3-5-31(48-36)25-50-18-20-51(21-19-50)32-11-15-35-29(23-32)24-52(42(35)56)37-16-17-39(53)49-41(37)55/h2-15,22-23,26,37H,16-21,24-25H2,1H3,(H,47,54)(H,49,53,55)/t26-,37?/m0/s1
InChIKeyAJQAXIIJKPCAOP-XVNGORCSSA-N
XLogP6.62
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxy-5-prop-1-en-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168293390
(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522844
N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168265124
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168265241
4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
CID 58902220
4-{[7-({[3-({[(1,3dioxo-1,3-dihydro-2-H-isoindol-2-yl)acetyl]-amino}methyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-oxy}-N-methylpyridine-2-carboxamide
CID 58902254
N-methyl-4-[5-[[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyridine-2-carboxamide
CID 59813392
4-{[7-({[3-[2-(1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 66721518
4-[5-[[2-[(1,2-dimethylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 69549894
(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90374366
4-[[7-[[3-[2-(1,3-Dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide
CID 90950052

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202131) is N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]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(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is AJQAXIIJKPCAOP-XVNGORCSSA-N. The full InChI is InChI=1S/C43H39F3N6O5/c1-26(47-40(54)28-8-14-34-27(22-28)4-2-7-38(34)57-33-12-9-30(10-13-33)43(44,45)46)36-6-3-5-31(48-36)25-50-18-20-51(21-19-50)32-11-15-35-29(23-32)24-52(42(35)56)37-16-17-39(53)49-41(37)55/h2-15,22-23,26,37H,16-21,24-25H2,1H3,(H,47,54)(H,49,53,55)/t26-,37?/m0/s1.
What are the key properties of N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 776.82 g/mol, XLogP of 6.62, 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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).