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

C42H39F3N6O5 — CID 177202014

IUPACN-[(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
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(C(=O)N[C@H]4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C42H39F3N6O5/c1-26(46-40(54)29-10-17-34-28(24-29)4-2-7-37(34)56-33-15-11-30(12-16-33)42(43,44)45)35-6-3-5-31(47-35)25-50-20-22-51(23-21-50)32-13-8-27(9-14-32)39(53)48-36-18-19-38(52)49-41(36)55/h2-17,24,26,36H,18-23,25H2,1H3,(H,46,54)(H,48,53)(H,49,52,55)/t26-,36-/m0/s1
InChIKeyGOEZLCHYPLMKMT-HOYUZMNJSA-N
MW764.81 g/mol
LogP6.39
Rot. Bonds10

About 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

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 (PubChem CID 177202014) has the molecular formula C42H39F3N6O5 and a molecular weight of 764.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177202014
Molecular FormulaC42H39F3N6O5
Molecular Weight764.81 g/mol
Exact Mass764.29
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(C(=O)N[C@H]4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C42H39F3N6O5/c1-26(46-40(54)29-10-17-34-28(24-29)4-2-7-37(34)56-33-15-11-30(12-16-33)42(43,44)45)35-6-3-5-31(47-35)25-50-20-22-51(23-21-50)32-13-8-27(9-14-32)39(53)48-36-18-19-38(52)49-41(36)55/h2-17,24,26,36H,18-23,25H2,1H3,(H,46,54)(H,48,53)(H,49,52,55)/t26-,36-/m0/s1
InChIKeyGOEZLCHYPLMKMT-HOYUZMNJSA-N
XLogP6.39
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-(4-(3-((3-Oxopiperazin-1-yl)methyl)-4-(trifluoromethyl)-phenoxy)phenyl)picolinamide
CID 86272608
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide
CID 122199212
N-[(1S)-1-[6-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214069
N-[(1S)-1-[4-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214108
N-[(1R)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214128
N-[(1R)-1-[6-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214137
(R)-N-(1-(6-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214185
(S)-N-(1-(4-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214190
(S)-N-(1-(6-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214244
(R)-N-(1-(4-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214247
(S)-N-(1-(pyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214253
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168265084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(CN2CCN(c3ccc(C(=O)N[C@H]4CCC(=O)NC4=O)cc3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is GOEZLCHYPLMKMT-HOYUZMNJSA-N. The full InChI is InChI=1S/C42H39F3N6O5/c1-26(46-40(54)29-10-17-34-28(24-29)4-2-7-37(34)56-33-15-11-30(12-16-33)42(43,44)45)35-6-3-5-31(47-35)25-50-20-22-51(23-21-50)32-13-8-27(9-14-32)39(53)48-36-18-19-38(52)49-41(36)55/h2-17,24,26,36H,18-23,25H2,1H3,(H,46,54)(H,48,53)(H,49,52,55)/t26-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 764.81 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177202014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).