(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C26H25F3N4O3 — CID 51355733

IUPAC(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1
InChIKeyLFYSMIYDLWRAKU-SFHVURJKSA-N
MW498.51 g/mol
LogP5.05
Rot. Bonds6

About (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 51355733) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID51355733
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1
InChIKeyLFYSMIYDLWRAKU-SFHVURJKSA-N
XLogP5.05
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 51355733) is (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is LFYSMIYDLWRAKU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1.
What are the key properties of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 51355733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).