4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

C30H24F3N3O4S2 — CID 58263613

IUPAC4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)C5CCSS5)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C30H24F3N3O4S2/c1-34-28(38)24-16-18(10-12-35-24)40-26-7-3-4-19-20(5-2-6-21(19)26)25(37)15-17-8-9-23(22(14-17)30(31,32)33)36-29(39)27-11-13-41-42-27/h2-10,12,14,16,27H,11,13,15H2,1H3,(H,34,38)(H,36,39)
InChIKeyFEFNXQAUQMYSLD-UHFFFAOYSA-N
MW611.67 g/mol
LogP6.92
Rot. Bonds8

About 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 58263613) has the molecular formula C30H24F3N3O4S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID58263613
Molecular FormulaC30H24F3N3O4S2
Molecular Weight611.67 g/mol
Exact Mass611.12
IUPAC Name4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)C5CCSS5)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C30H24F3N3O4S2/c1-34-28(38)24-16-18(10-12-35-24)40-26-7-3-4-19-20(5-2-6-21(19)26)25(37)15-17-8-9-23(22(14-17)30(31,32)33)36-29(39)27-11-13-41-42-27/h2-10,12,14,16,27H,11,13,15H2,1H3,(H,34,38)(H,36,39)
InChIKeyFEFNXQAUQMYSLD-UHFFFAOYSA-N
XLogP6.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide
CID 23585318
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
Methyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022577
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
(S)-N-(1-(4-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214190
(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-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 155379321
Phenyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 137650576
4-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 71254197
N-[(1R)-1-[4-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214041

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (CID 58263613) is 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)C5CCSS5)c(C(F)(F)F)c4)cccc23)ccn1.
What is the InChIKey of 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is FEFNXQAUQMYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4S2/c1-34-28(38)24-16-18(10-12-35-24)40-26-7-3-4-19-20(5-2-6-21(19)26)25(37)15-17-8-9-23(22(14-17)30(31,32)33)36-29(39)27-11-13-41-42-27/h2-10,12,14,16,27H,11,13,15H2,1H3,(H,34,38)(H,36,39).
What are the key properties of 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-(dithiolane-3-carbonylamino)-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).