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

C30H32F3N5O3 — CID 58902357

IUPAC7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCNCC4)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H32F3N5O3/c1-19(39)36-28-17-26(8-9-35-28)41-25-7-5-20-2-3-21(14-23(20)15-25)29(40)37-24-6-4-22(27(16-24)30(31,32)33)18-38-12-10-34-11-13-38/h4-9,15-17,21,34H,2-3,10-14,18H2,1H3,(H,37,40)(H,35,36,39)
InChIKeyARGZAZOXOMOMJD-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.00
Rot. Bonds7

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

7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 58902357) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID58902357
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCNCC4)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H32F3N5O3/c1-19(39)36-28-17-26(8-9-35-28)41-25-7-5-20-2-3-21(14-23(20)15-25)29(40)37-24-6-4-22(27(16-24)30(31,32)33)18-38-12-10-34-11-13-38/h4-9,15-17,21,34H,2-3,10-14,18H2,1H3,(H,37,40)(H,35,36,39)
InChIKeyARGZAZOXOMOMJD-UHFFFAOYSA-N
XLogP5.00
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 58902357) is 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN4CCNCC4)c(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is ARGZAZOXOMOMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-19(39)36-28-17-26(8-9-35-28)41-25-7-5-20-2-3-21(14-23(20)15-25)29(40)37-24-6-4-22(27(16-24)30(31,32)33)18-38-12-10-34-11-13-38/h4-9,15-17,21,34H,2-3,10-14,18H2,1H3,(H,37,40)(H,35,36,39).
What are the key properties of 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-acetamido-4-pyridinyl)oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 58902357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).