N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C26H19ClF3NO2 — CID 155213828

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccc1Cl
InChIInChI=1S/C26H19ClF3NO2/c1-16(21-6-2-3-7-23(21)27)31-25(32)18-9-14-22-17(15-18)5-4-8-24(22)33-20-12-10-19(11-13-20)26(28,29)30/h2-16H,1H3,(H,31,32)/t16-/m0/s1
InChIKeyBEBLZVIVSGAQBO-INIZCTEOSA-N
MW469.89 g/mol
LogP7.80
Rot. Bonds5

About N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155213828) has the molecular formula C26H19ClF3NO2 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155213828
Molecular FormulaC26H19ClF3NO2
Molecular Weight469.89 g/mol
Exact Mass469.11
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccc1Cl
InChIInChI=1S/C26H19ClF3NO2/c1-16(21-6-2-3-7-23(21)27)31-25(32)18-9-14-22-17(15-18)5-4-8-24(22)33-20-12-10-19(11-13-20)26(28,29)30/h2-16H,1H3,(H,31,32)/t16-/m0/s1
InChIKeyBEBLZVIVSGAQBO-INIZCTEOSA-N
XLogP7.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155213828) is N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is BEBLZVIVSGAQBO-INIZCTEOSA-N. The full InChI is InChI=1S/C26H19ClF3NO2/c1-16(21-6-2-3-7-23(21)27)31-25(32)18-9-14-22-17(15-18)5-4-8-24(22)33-20-12-10-19(11-13-20)26(28,29)30/h2-16H,1H3,(H,31,32)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 469.89 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155213828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).