N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide

C32H36F3N3O4S — CID 139851670

IUPACN-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide
SMILESCCCCC(=O)NCCc1csc2ccc(NOCCCOc3ccc4cccc(CCNC(=O)C(F)(F)F)c4c3)cc12
InChIInChI=1S/C32H36F3N3O4S/c1-2-3-8-30(39)36-15-14-24-21-43-29-12-10-25(19-28(24)29)38-42-18-5-17-41-26-11-9-22-6-4-7-23(27(22)20-26)13-16-37-31(40)32(33,34)35/h4,6-7,9-12,19-21,38H,2-3,5,8,13-18H2,1H3,(H,36,39)(H,37,40)
InChIKeyKQCCDVWFNVIVKK-UHFFFAOYSA-N
MW615.72 g/mol
LogP6.94
Rot. Bonds16

About N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide

N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide (PubChem CID 139851670) has the molecular formula C32H36F3N3O4S and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide
PubChem CID139851670
Molecular FormulaC32H36F3N3O4S
Molecular Weight615.72 g/mol
Exact Mass615.24
IUPAC NameN-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide
SMILESCCCCC(=O)NCCc1csc2ccc(NOCCCOc3ccc4cccc(CCNC(=O)C(F)(F)F)c4c3)cc12
InChIInChI=1S/C32H36F3N3O4S/c1-2-3-8-30(39)36-15-14-24-21-43-29-12-10-25(19-28(24)29)38-42-18-5-17-41-26-11-9-22-6-4-7-23(27(22)20-26)13-16-37-31(40)32(33,34)35/h4,6-7,9-12,19-21,38H,2-3,5,8,13-18H2,1H3,(H,36,39)(H,37,40)
InChIKeyKQCCDVWFNVIVKK-UHFFFAOYSA-N
XLogP6.94
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
CID 18360661
2-[8-[2-(butanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783026
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 112837134
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide
CID 18007980
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
5-bromo-N-[2-(7-methoxynaphthalen-1-yl)ethyl]pentanamide
CID 19021866
2-[8-[2-(propanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783000
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
N-[2-(3,4-difluorophenoxy)ethyl]pentanamide
CID 113102441
2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide?
The IUPAC name of N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide (CID 139851670) is N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide.
What is the SMILES notation for N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide?
The canonical SMILES for N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide is CCCCC(=O)NCCc1csc2ccc(NOCCCOc3ccc4cccc(CCNC(=O)C(F)(F)F)c4c3)cc12.
What is the InChIKey of N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide?
The InChIKey is KQCCDVWFNVIVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4S/c1-2-3-8-30(39)36-15-14-24-21-43-29-12-10-25(19-28(24)29)38-42-18-5-17-41-26-11-9-22-6-4-7-23(27(22)20-26)13-16-37-31(40)32(33,34)35/h4,6-7,9-12,19-21,38H,2-3,5,8,13-18H2,1H3,(H,36,39)(H,37,40).
What are the key properties of N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide?
N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide has a molecular weight of 615.72 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide is sourced from PubChem (CID 139851670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).