N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C22H21F3N2O3 — CID 155223368

IUPACN-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)[C@@H](O)CN
InChIInChI=1S/C22H21F3N2O3/c1-13(19(28)12-26)27-21(29)15-5-10-18-14(11-15)3-2-4-20(18)30-17-8-6-16(7-9-17)22(23,24)25/h2-11,13,19,28H,12,26H2,1H3,(H,27,29)/t13-,19+/m1/s1
InChIKeyZDGDSFBJMTXIRI-YJYMSZOUSA-N
MW418.42 g/mol
LogP4.09
Rot. Bonds6

About N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155223368) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155223368
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)[C@@H](O)CN
InChIInChI=1S/C22H21F3N2O3/c1-13(19(28)12-26)27-21(29)15-5-10-18-14(11-15)3-2-4-20(18)30-17-8-6-16(7-9-17)22(23,24)25/h2-11,13,19,28H,12,26H2,1H3,(H,27,29)/t13-,19+/m1/s1
InChIKeyZDGDSFBJMTXIRI-YJYMSZOUSA-N
XLogP4.09
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155223368) is N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)[C@@H](O)CN.
What is the InChIKey of N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is ZDGDSFBJMTXIRI-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-13(19(28)12-26)27-21(29)15-5-10-18-14(11-15)3-2-4-20(18)30-17-8-6-16(7-9-17)22(23,24)25/h2-11,13,19,28H,12,26H2,1H3,(H,27,29)/t13-,19+/m1/s1.
What are the key properties of N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155223368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).