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

C30H31F3N4O4 — CID 66721581

IUPAC7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCOCC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O4/c1-19(38)35-28-17-27(6-7-34-28)41-26-5-4-21-2-3-22(14-23(21)15-26)29(39)36-25-13-20(12-24(16-25)30(31,32)33)18-37-8-10-40-11-9-37/h4-7,12-13,15-17,22H,2-3,8-11,14,18H2,1H3,(H,36,39)(H,34,35,38)
InChIKeyZVYCMMYHZHKOIW-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.43
Rot. Bonds7

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

7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721581) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721581
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCOCC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O4/c1-19(38)35-28-17-27(6-7-34-28)41-26-5-4-21-2-3-22(14-23(21)15-26)29(39)36-25-13-20(12-24(16-25)30(31,32)33)18-37-8-10-40-11-9-37/h4-7,12-13,15-17,22H,2-3,8-11,14,18H2,1H3,(H,36,39)(H,34,35,38)
InChIKeyZVYCMMYHZHKOIW-UHFFFAOYSA-N
XLogP5.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721581) is 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCOCC4)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is ZVYCMMYHZHKOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-19(38)35-28-17-27(6-7-34-28)41-26-5-4-21-2-3-22(14-23(21)15-26)29(39)36-25-13-20(12-24(16-25)30(31,32)33)18-37-8-10-40-11-9-37/h4-7,12-13,15-17,22H,2-3,8-11,14,18H2,1H3,(H,36,39)(H,34,35,38).
What are the key properties of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).