N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C25H20F3N3O2 — CID 155214244

IUPACN-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(N)n1
InChIInChI=1S/C25H20F3N3O2/c1-15(21-5-3-7-23(29)31-21)30-24(32)17-8-13-20-16(14-17)4-2-6-22(20)33-19-11-9-18(10-12-19)25(26,27)28/h2-15H,1H3,(H2,29,31)(H,30,32)/t15-/m0/s1
InChIKeySXINKVHYBIOJDD-HNNXBMFYSA-N
MW451.45 g/mol
LogP6.12
Rot. Bonds5

About N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214244) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214244
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(N)n1
InChIInChI=1S/C25H20F3N3O2/c1-15(21-5-3-7-23(29)31-21)30-24(32)17-8-13-20-16(14-17)4-2-6-22(20)33-19-11-9-18(10-12-19)25(26,27)28/h2-15H,1H3,(H2,29,31)(H,30,32)/t15-/m0/s1
InChIKeySXINKVHYBIOJDD-HNNXBMFYSA-N
XLogP6.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214244) is N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc(N)n1.
What is the InChIKey of N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is SXINKVHYBIOJDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15(21-5-3-7-23(29)31-21)30-24(32)17-8-13-20-16(14-17)4-2-6-22(20)33-19-11-9-18(10-12-19)25(26,27)28/h2-15H,1H3,(H2,29,31)(H,30,32)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).