N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C24H25F3N2O3 — CID 155214106

IUPACN-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](CCNCCO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H25F3N2O3/c1-16(11-12-28-13-14-30)29-23(31)18-5-10-21-17(15-18)3-2-4-22(21)32-20-8-6-19(7-9-20)24(25,26)27/h2-10,15-16,28,30H,11-14H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyAOWGXADCCZRVBC-MRXNPFEDSA-N
MW446.47 g/mol
LogP4.74
Rot. Bonds9

About N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214106) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214106
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC NameN-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](CCNCCO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H25F3N2O3/c1-16(11-12-28-13-14-30)29-23(31)18-5-10-21-17(15-18)3-2-4-22(21)32-20-8-6-19(7-9-20)24(25,26)27/h2-10,15-16,28,30H,11-14H2,1H3,(H,29,31)/t16-/m1/s1
InChIKeyAOWGXADCCZRVBC-MRXNPFEDSA-N
XLogP4.74
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214106) is N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](CCNCCO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is AOWGXADCCZRVBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-16(11-12-28-13-14-30)29-23(31)18-5-10-21-17(15-18)3-2-4-22(21)32-20-8-6-19(7-9-20)24(25,26)27/h2-10,15-16,28,30H,11-14H2,1H3,(H,29,31)/t16-/m1/s1.
What are the key properties of N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(2-hydroxyethylamino)butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).