N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C36H39F3N2O3 — CID 177202072

IUPACN-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCCCCCCCCCNC(=O)Cc1cccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c1
InChIInChI=1S/C36H39F3N2O3/c1-2-3-4-5-6-7-8-21-40-34(42)23-26-11-9-12-27(22-26)25-41-35(43)29-15-20-32-28(24-29)13-10-14-33(32)44-31-18-16-30(17-19-31)36(37,38)39/h9-20,22,24H,2-8,21,23,25H2,1H3,(H,40,42)(H,41,43)
InChIKeyMLIPUXCAYFKEJE-UHFFFAOYSA-N
MW604.71 g/mol
LogP8.99
Rot. Bonds15

About N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202072) has the molecular formula C36H39F3N2O3 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202072
Molecular FormulaC36H39F3N2O3
Molecular Weight604.71 g/mol
Exact Mass604.29
IUPAC NameN-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCCCCCCCCCNC(=O)Cc1cccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c1
InChIInChI=1S/C36H39F3N2O3/c1-2-3-4-5-6-7-8-21-40-34(42)23-26-11-9-12-27(22-26)25-41-35(43)29-15-20-32-28(24-29)13-10-14-33(32)44-31-18-16-30(17-19-31)36(37,38)39/h9-20,22,24H,2-8,21,23,25H2,1H3,(H,40,42)(H,41,43)
InChIKeyMLIPUXCAYFKEJE-UHFFFAOYSA-N
XLogP8.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
N-[(3-ethylphenyl)methyl]-5-(4-methylphenoxy)naphthalene-2-carboxamide
CID 177202079
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 176698652
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-[2-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155254814
(2S)-1-[(2S)-3,3-dimethyl-2-[4-[[2-[3-[[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]methyl]phenyl]acetyl]amino]butanoylamino]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide
CID 177201991
N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155223368
(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 177062751
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202072) is N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is CCCCCCCCCNC(=O)Cc1cccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)c1.
What is the InChIKey of N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is MLIPUXCAYFKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O3/c1-2-3-4-5-6-7-8-21-40-34(42)23-26-11-9-12-27(22-26)25-41-35(43)29-15-20-32-28(24-29)13-10-14-33(32)44-31-18-16-30(17-19-31)36(37,38)39/h9-20,22,24H,2-8,21,23,25H2,1H3,(H,40,42)(H,41,43).
What are the key properties of N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 604.71 g/mol, XLogP of 8.99, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(nonylamino)-2-oxoethyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).